(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide

C9H18N2O3 — CID 52914805

IUPAC(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
SMILESCC[C@H](C)[C@@H](C=O)NC(=O)[C@@H](N)CO
InChIInChI=1S/C9H18N2O3/c1-3-6(2)8(5-13)11-9(14)7(10)4-12/h5-8,12H,3-4,10H2,1-2H3,(H,11,14)/t6-,7-,8+/m0/s1
InChIKeyCOAFYLQLRYTUDN-BIIVOSGPSA-N
MW202.25 g/mol
LogP-0.96
Rot. Bonds6

About (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide

(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide (PubChem CID 52914805) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
PubChem CID52914805
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
SMILESCC[C@H](C)[C@@H](C=O)NC(=O)[C@@H](N)CO
InChIInChI=1S/C9H18N2O3/c1-3-6(2)8(5-13)11-9(14)7(10)4-12/h5-8,12H,3-4,10H2,1-2H3,(H,11,14)/t6-,7-,8+/m0/s1
InChIKeyCOAFYLQLRYTUDN-BIIVOSGPSA-N
XLogP-0.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 22819051
(3R)-2,3-dimethyl-N-[(3S)-3-methyl-1-oxopentan-2-yl]pentanamide
CID 172568170
N-(3-methyl-1-oxopentan-2-yl)propanamide
CID 19592258
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
(2S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-oxopropan-2-yl]propanamide
CID 56620684
3-methyl-N-(3-methyl-1-oxopentan-2-yl)butanamide
CID 123144542
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18224161
(2S)-2-amino-N-[(2S)-1-oxopropan-2-yl]butanamide
CID 138857478
methyl (2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]propanoate
CID 155460298
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 102069271
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
(2R)-2,5-diamino-N-[(2R)-3-methyl-1-oxobutan-2-yl]pentanamide
CID 57179994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide (CID 52914805) is (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide is CC[C@H](C)[C@@H](C=O)NC(=O)[C@@H](N)CO.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide?
The InChIKey is COAFYLQLRYTUDN-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-3-6(2)8(5-13)11-9(14)7(10)4-12/h5-8,12H,3-4,10H2,1-2H3,(H,11,14)/t6-,7-,8+/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide?
(2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide has a molecular weight of 202.25 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 52914805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).