2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H29N5O7 — CID 18489915

IUPAC2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H29N5O7/c25-13-21(32)27-17(10-14-4-2-1-3-5-14)22(33)28-18(12-20(26)31)23(34)29-19(24(35)36)11-15-6-8-16(30)9-7-15/h1-9,17-19,30H,10-13,25H2,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)(H,35,36)
InChIKeyBHBXJOOICOIXAI-UHFFFAOYSA-N
MW499.52 g/mol
LogP-1.45
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18489915) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18489915
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C24H29N5O7/c25-13-21(32)27-17(10-14-4-2-1-3-5-14)22(33)28-18(12-20(26)31)23(34)29-19(24(35)36)11-15-6-8-16(30)9-7-15/h1-9,17-19,30H,10-13,25H2,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)(H,35,36)
InChIKeyBHBXJOOICOIXAI-UHFFFAOYSA-N
XLogP-1.45
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 5-1.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 71379810
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19751610
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18490210
2-[[4-amino-2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18487184
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18486389
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18485694
4-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18487484
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18233652
3-amino-4-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247676
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457156
4-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18489421

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18489915) is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is BHBXJOOICOIXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7/c25-13-21(32)27-17(10-14-4-2-1-3-5-14)22(33)28-18(12-20(26)31)23(34)29-19(24(35)36)11-15-6-8-16(30)9-7-15/h1-9,17-19,30H,10-13,25H2,(H2,26,31)(H,27,32)(H,28,33)(H,29,34)(H,35,36).
What are the key properties of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 499.52 g/mol, XLogP of -1.45, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18489915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).