(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C12H23N3O5 — CID 145455650

IUPAC(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H23N3O5/c1-6(2)4-8(14-9(17)5-13)11(18)15-10(7(3)16)12(19)20/h6-8,10,16H,4-5,13H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8+,10+/m1/s1
InChIKeyLHYJCVCQPWRMKZ-WEDXCCLWSA-N
MW289.33 g/mol
LogP-1.57
Rot. Bonds8

About (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 145455650) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID145455650
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H23N3O5/c1-6(2)4-8(14-9(17)5-13)11(18)15-10(7(3)16)12(19)20/h6-8,10,16H,4-5,13H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8+,10+/m1/s1
InChIKeyLHYJCVCQPWRMKZ-WEDXCCLWSA-N
XLogP-1.57
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18488777
(2S,3R)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763034
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18236761
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18221153
4-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 18488799
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18488981
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18487343
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 23182429
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18491430
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18490693
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18489678

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 145455650) is (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(C)C[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is LHYJCVCQPWRMKZ-WEDXCCLWSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-6(2)4-8(14-9(17)5-13)11(18)15-10(7(3)16)12(19)20/h6-8,10,16H,4-5,13H2,1-3H3,(H,14,17)(H,15,18)(H,19,20)/t7-,8+,10+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 289.33 g/mol, XLogP of -1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 145455650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).