2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

C19H32N4O10 — CID 18252998

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C19H32N4O10/c1-4-8(2)14(19(32)33)22-17(30)11(5-6-12(25)26)21-18(31)15(9(3)24)23-16(29)10(20)7-13(27)28/h8-11,14-15,24H,4-7,20H2,1-3H3,(H,21,31)(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyZCIUQHABKROEOW-UHFFFAOYSA-N
MW476.48 g/mol
LogP-2.38
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18252998) has the molecular formula C19H32N4O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
PubChem CID18252998
Molecular FormulaC19H32N4O10
Molecular Weight476.48 g/mol
Exact Mass476.21
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C19H32N4O10/c1-4-8(2)14(19(32)33)22-17(30)11(5-6-12(25)26)21-18(31)15(9(3)24)23-16(29)10(20)7-13(27)28/h8-11,14-15,24H,4-7,20H2,1-3H3,(H,21,31)(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H,32,33)
InChIKeyZCIUQHABKROEOW-UHFFFAOYSA-N
XLogP-2.38
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 5-2.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18247811
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18252958
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-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 19967764
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18219471
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18312566
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 22704548
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252989
2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22654462
4-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18250212

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18252998) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=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]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZCIUQHABKROEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O10/c1-4-8(2)14(19(32)33)22-17(30)11(5-6-12(25)26)21-18(31)15(9(3)24)23-16(29)10(20)7-13(27)28/h8-11,14-15,24H,4-7,20H2,1-3H3,(H,21,31)(H,22,30)(H,23,29)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 476.48 g/mol, XLogP of -2.38, 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-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18252998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).