2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid

C68H101N5O10 — CID 158207939

IUPAC2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(CC(=O)O)Cc1ccccc1.CC(C)NC(CCC(=O)O)Cc1ccccc1.CC(C)NCC(CC(=O)O)Cc1ccccc1.CC(C)NCC(Cc1ccccc1)C(=O)O.CC(C)NCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/3C14H21NO2.2C13H19NO2/c1-11(2)15-10-13(9-14(16)17)8-12-6-4-3-5-7-12;1-11(2)15-9-8-13(14(16)17)10-12-6-4-3-5-7-12;1-11(2)15-13(8-9-14(16)17)10-12-6-4-3-5-7-12;1-10(2)14-9-12(13(15)16)8-11-6-4-3-5-7-11;1-10(2)14-12(9-13(15)16)8-11-6-4-3-5-7-11/h3*3-7,11,13,15H,8-10H2,1-2H3,(H,16,17);2*3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyGBSKFHPOJJFXME-UHFFFAOYSA-N
MW1148.58 g/mol
LogP11.09
Rot. Bonds33

About 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid

2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid (PubChem CID 158207939) has the molecular formula C68H101N5O10 and a molecular weight of 1148.58 g/mol. Its IUPAC name is 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid
PubChem CID158207939
Molecular FormulaC68H101N5O10
Molecular Weight1148.58 g/mol
Exact Mass1147.75
IUPAC Name2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC(CC(=O)O)Cc1ccccc1.CC(C)NC(CCC(=O)O)Cc1ccccc1.CC(C)NCC(CC(=O)O)Cc1ccccc1.CC(C)NCC(Cc1ccccc1)C(=O)O.CC(C)NCCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/3C14H21NO2.2C13H19NO2/c1-11(2)15-10-13(9-14(16)17)8-12-6-4-3-5-7-12;1-11(2)15-9-8-13(14(16)17)10-12-6-4-3-5-7-12;1-11(2)15-13(8-9-14(16)17)10-12-6-4-3-5-7-12;1-10(2)14-9-12(13(15)16)8-11-6-4-3-5-7-11;1-10(2)14-12(9-13(15)16)8-11-6-4-3-5-7-11/h3*3-7,11,13,15H,8-10H2,1-2H3,(H,16,17);2*3-7,10,12,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyGBSKFHPOJJFXME-UHFFFAOYSA-N
XLogP11.09
TPSA246.65 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.58
LogP ≤ 511.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid with MolForge

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Related Compounds

(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
4-[(3-methyl-2-propan-2-ylbutyl)amino]-5-phenylpentanoic acid
CID 122045784
4-(2-methylbutylamino)-5-phenylpentanoic acid
CID 122045900
4-[(2-methyl-3-phenylpropyl)amino]-5-phenylpentanoic acid
CID 122045966
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
4-(cyclooctylamino)-5-phenylpentanoic acid
CID 122046085
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
4-[1-(4-methyl-2-pyridinyl)ethylamino]-5-phenylpentanoic acid
CID 122045793
4-[(2-hydroxy-3-phenylpropyl)carbamoylamino]-5-phenylpentanoic acid
CID 122027128
4-(3-fluorobutylcarbamoylamino)-5-phenylpentanoic acid
CID 122015478
5-phenyl-4-[2-(4-propan-2-ylphenyl)ethylamino]pentanoic acid
CID 122045940

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid (CID 158207939) is 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid is CC(C)NC(CC(=O)O)Cc1ccccc1.CC(C)NC(CCC(=O)O)Cc1ccccc1.CC(C)NCC(CC(=O)O)Cc1ccccc1.CC(C)NCC(Cc1ccccc1)C(=O)O.CC(C)NCCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid?
The InChIKey is GBSKFHPOJJFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H21NO2.2C13H19NO2/c1-11(2)15-10-13(9-14(16)17)8-12-6-4-3-5-7-12;1-11(2)15-9-8-13(14(16)17)10-12-6-4-3-5-7-12;1-11(2)15-13(8-9-14(16)17)10-12-6-4-3-5-7-12;1-10(2)14-9-12(13(15)16)8-11-6-4-3-5-7-11;1-10(2)14-12(9-13(15)16)8-11-6-4-3-5-7-11/h3*3-7,11,13,15H,8-10H2,1-2H3,(H,16,17);2*3-7,10,12,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid?
2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid has a molecular weight of 1148.58 g/mol, XLogP of 11.09, 33 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(propan-2-ylamino)butanoic acid;3-benzyl-4-(propan-2-ylamino)butanoic acid;2-benzyl-3-(propan-2-ylamino)propanoic acid;4-phenyl-3-(propan-2-ylamino)butanoic acid;5-phenyl-4-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 158207939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).