(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid

C13H24N2O5 — CID 139404582

IUPAC(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1
InChIKeyHAJPXGRMBKMAOZ-ABRBJEARSA-N
MW288.34 g/mol
LogP-0.12
Rot. Bonds8

About (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid (PubChem CID 139404582) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
PubChem CID139404582
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1
InChIKeyHAJPXGRMBKMAOZ-ABRBJEARSA-N
XLogP-0.12
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18488345
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18487683
3-[(2-aminoacetyl)amino]-4-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18486116
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18488301
(2S,3S)-2-(3,4-dimethylpentanoylamino)-3-methylpentanoic acid
CID 119193969
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250675
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18310022
(3S)-3-amino-4-[[(2R)-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170924111
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18221143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid (CID 139404582) is (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)CC(C)O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is HAJPXGRMBKMAOZ-ABRBJEARSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-5-7(2)11(15-10(17)6-8(3)16)12(18)14-9(4)13(19)20/h7-9,11,16H,5-6H2,1-4H3,(H,14,18)(H,15,17)(H,19,20)/t7-,8?,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 288.34 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-(3-hydroxybutanoylamino)-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 139404582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).