2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

C18H30N4O10 — CID 18252958

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C18H30N4O10/c1-4-7(2)13(18(31)32)21-16(29)10(6-12(26)27)20-17(30)14(8(3)23)22-15(28)9(19)5-11(24)25/h7-10,13-14,23H,4-6,19H2,1-3H3,(H,20,30)(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,31,32)
InChIKeyPYEZULWTEZZXKS-UHFFFAOYSA-N
MW462.46 g/mol
LogP-2.77
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18252958) has the molecular formula C18H30N4O10 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18252958
Molecular FormulaC18H30N4O10
Molecular Weight462.46 g/mol
Exact Mass462.20
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C18H30N4O10/c1-4-7(2)13(18(31)32)21-16(29)10(6-12(26)27)20-17(30)14(8(3)23)22-15(28)9(19)5-11(24)25/h7-10,13-14,23H,4-6,19H2,1-3H3,(H,20,30)(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,31,32)
InChIKeyPYEZULWTEZZXKS-UHFFFAOYSA-N
XLogP-2.77
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 5-2.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18247632
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18252998
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18253278
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250433
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18247901
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18247811
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250432
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22658787
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22653664
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18253212
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18266095

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 18252958) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is PYEZULWTEZZXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O10/c1-4-7(2)13(18(31)32)21-16(29)10(6-12(26)27)20-17(30)14(8(3)23)22-15(28)9(19)5-11(24)25/h7-10,13-14,23H,4-6,19H2,1-3H3,(H,20,30)(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 462.46 g/mol, XLogP of -2.77, 14 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-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18252958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).