pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate

C21H34N2O5 — CID 142000338

IUPACpentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CCN(O)C=O.CCCCC
InChIInChI=1S/C16H22N2O5.C5H12/c1-12(2)23-16(21)14(10-13-6-4-3-5-7-13)17-15(20)8-9-18(22)11-19;1-3-5-4-2/h3-7,11-12,14,22H,8-10H2,1-2H3,(H,17,20);3-5H2,1-2H3/t14-;/m0./s1
InChIKeyANNJBEWUDPKBCX-UQKRIMTDSA-N
MW394.51 g/mol
LogP3.10
Rot. Bonds11

About pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate

pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate (PubChem CID 142000338) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namepentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate
PubChem CID142000338
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Namepentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CCN(O)C=O.CCCCC
InChIInChI=1S/C16H22N2O5.C5H12/c1-12(2)23-16(21)14(10-13-6-4-3-5-7-13)17-15(20)8-9-18(22)11-19;1-3-5-4-2/h3-7,11-12,14,22H,8-10H2,1-2H3,(H,17,20);3-5H2,1-2H3/t14-;/m0./s1
InChIKeyANNJBEWUDPKBCX-UQKRIMTDSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932

Frequently Asked Questions

What is the IUPAC name of pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate?
The IUPAC name of pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate (CID 142000338) is pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate is CC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CCN(O)C=O.CCCCC.
What is the InChIKey of pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate?
The InChIKey is ANNJBEWUDPKBCX-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22N2O5.C5H12/c1-12(2)23-16(21)14(10-13-6-4-3-5-7-13)17-15(20)8-9-18(22)11-19;1-3-5-4-2/h3-7,11-12,14,22H,8-10H2,1-2H3,(H,17,20);3-5H2,1-2H3/t14-;/m0./s1.
What are the key properties of pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate?
pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate has a molecular weight of 394.51 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;propan-2-yl (2S)-2-[3-[formyl(hydroxy)amino]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 142000338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).