2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C22H30N4O10 — CID 22699238

IUPAC2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(O)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O10/c1-11(27)18(26-19(32)13(23)7-8-16(28)29)21(34)24-14(9-12-5-3-2-4-6-12)20(33)25-15(22(35)36)10-17(30)31/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,34)(H,25,33)(H,26,32)(H,28,29)(H,30,31)(H,35,36)
InChIKeyJDWLMGIGVBISKO-UHFFFAOYSA-N
MW510.50 g/mol
LogP-2.18
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 22699238) has the molecular formula C22H30N4O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
PubChem CID22699238
Molecular FormulaC22H30N4O10
Molecular Weight510.50 g/mol
Exact Mass510.20
IUPAC Name2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILESCC(O)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O10/c1-11(27)18(26-19(32)13(23)7-8-16(28)29)21(34)24-14(9-12-5-3-2-4-6-12)20(33)25-15(22(35)36)10-17(30)31/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,34)(H,25,33)(H,26,32)(H,28,29)(H,30,31)(H,35,36)
InChIKeyJDWLMGIGVBISKO-UHFFFAOYSA-N
XLogP-2.18
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 5-2.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698104
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263923
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698117
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175735271
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700447
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263528
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18259995
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22657586
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10129771
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698851
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654406
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 22699238) is 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is CC(O)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
The InChIKey is JDWLMGIGVBISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O10/c1-11(27)18(26-19(32)13(23)7-8-16(28)29)21(34)24-14(9-12-5-3-2-4-6-12)20(33)25-15(22(35)36)10-17(30)31/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,34)(H,25,33)(H,26,32)(H,28,29)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 510.50 g/mol, XLogP of -2.18, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 22699238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).