2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C18H26N4O5 — CID 18490232

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C18H26N4O5/c1-11(2)16(18(27)20-10-15(24)25)22-17(26)13(21-14(23)9-19)8-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,19H2,1-2H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)
InChIKeyASQWLFULLBQAPM-UHFFFAOYSA-N
MW378.43 g/mol
LogP-0.99
Rot. Bonds10

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 18490232) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID18490232
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C18H26N4O5/c1-11(2)16(18(27)20-10-15(24)25)22-17(26)13(21-14(23)9-19)8-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,19H2,1-2H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)
InChIKeyASQWLFULLBQAPM-UHFFFAOYSA-N
XLogP-0.99
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 18490225
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19999105
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18262333
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18490021

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 18490232) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is ASQWLFULLBQAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-11(2)16(18(27)20-10-15(24)25)22-17(26)13(21-14(23)9-19)8-12-6-4-3-5-7-12/h3-7,11,13,16H,8-10,19H2,1-2H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 378.43 g/mol, XLogP of -0.99, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 18490232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).