2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C22H30N4O10 — CID 18746558

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

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 18746558) has the molecular formula C22H30N4O10 and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID18746558
Molecular FormulaC22H30N4O10
Molecular Weight510.50 g/mol
Exact Mass510.20
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESCC(O)C(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H30N4O10/c1-11(27)18(23)21(34)26-15(10-17(30)31)20(33)25-14(9-12-5-3-2-4-6-12)19(32)24-13(22(35)36)7-8-16(28)29/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36)
InChIKeyVPIAKGPFVIBJHL-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-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18750352
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18747355
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18750372
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18750387
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747305
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18746555
4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18750349
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18747457
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746506
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18746956
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 18746558) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is CC(O)C(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is VPIAKGPFVIBJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O10/c1-11(27)18(23)21(34)26-15(10-17(30)31)20(33)25-14(9-12-5-3-2-4-6-12)19(32)24-13(22(35)36)7-8-16(28)29/h2-6,11,13-15,18,27H,7-10,23H2,1H3,(H,24,32)(H,25,33)(H,26,34)(H,28,29)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic 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-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18746558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).