2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C15H27N3O7 — CID 18222260

IUPAC2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C15H27N3O7/c1-7(2)6-9(16)13(22)18-12(8(3)19)14(23)17-10(15(24)25)4-5-11(20)21/h7-10,12,19H,4-6,16H2,1-3H3,(H,17,23)(H,18,22)(H,20,21)(H,24,25)
InChIKeyLFSQWRSVPNKJGP-UHFFFAOYSA-N
MW361.40 g/mol
LogP-1.34
Rot. Bonds11

About 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18222260) has the molecular formula C15H27N3O7 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
PubChem CID18222260
Molecular FormulaC15H27N3O7
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O
InChIInChI=1S/C15H27N3O7/c1-7(2)6-9(16)13(22)18-12(8(3)19)14(23)17-10(15(24)25)4-5-11(20)21/h7-10,12,19H,4-6,16H2,1-3H3,(H,17,23)(H,18,22)(H,20,21)(H,24,25)
InChIKeyLFSQWRSVPNKJGP-UHFFFAOYSA-N
XLogP-1.34
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22706344
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10235070
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22704753
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18300843
5-amino-2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22705154
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 175832028
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18301118
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 22696922
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18236868
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18300757

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18222260) is 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(C)CC(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
The InChIKey is LFSQWRSVPNKJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O7/c1-7(2)6-9(16)13(22)18-12(8(3)19)14(23)17-10(15(24)25)4-5-11(20)21/h7-10,12,19H,4-6,16H2,1-3H3,(H,17,23)(H,18,22)(H,20,21)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid?
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 361.40 g/mol, XLogP of -1.34, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18222260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).