2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C24H29N5O7 — CID 22659410

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

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 22659410) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID22659410
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29N5O7/c25-17(12-20(26)31)22(33)29-18(10-15-6-8-16(30)9-7-15)23(34)27-13-21(32)28-19(24(35)36)11-14-4-2-1-3-5-14/h1-9,17-19,30H,10-13,25H2,(H2,26,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36)
InChIKeyOLSHTWQDHXIBLJ-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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22657420
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22655029
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 10603817
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22654626
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22652235
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22657581
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22657363
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22655237
(2R)-2-[[2-[[2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 124775801
(2R)-2-[[2-[[2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10482812
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
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18484096

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 22659410) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(=O)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is OLSHTWQDHXIBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7/c25-17(12-20(26)31)22(33)29-18(10-15-6-8-16(30)9-7-15)23(34)27-13-21(32)28-19(24(35)36)11-14-4-2-1-3-5-14/h1-9,17-19,30H,10-13,25H2,(H2,26,31)(H,27,34)(H,28,32)(H,29,33)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic 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-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22659410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).