(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid

C8H15NO4 — CID 87567267

IUPAC(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCO)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)7(8(12)13)9-6(11)3-4-10/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t7-/m0/s1
InChIKeySPOXGSAXINGDLF-ZETCQYMHSA-N
MW189.21 g/mol
LogP-0.41
Rot. Bonds5

About (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid

(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid (PubChem CID 87567267) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
PubChem CID87567267
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCO)C(=O)O
InChIInChI=1S/C8H15NO4/c1-5(2)7(8(12)13)9-6(11)3-4-10/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t7-/m0/s1
InChIKeySPOXGSAXINGDLF-ZETCQYMHSA-N
XLogP-0.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[2-hydroxyethyl(methyl)amino]propanoylamino]-3-methylbutanoic acid
CID 82041809
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-2-[(5-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid
CID 82010947
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid (CID 87567267) is (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCO)C(=O)O.
What is the InChIKey of (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid?
The InChIKey is SPOXGSAXINGDLF-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)7(8(12)13)9-6(11)3-4-10/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid?
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid has a molecular weight of 189.21 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 87567267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).