(2S,3S)-2-amino-3-methylpentanoyl isocyanate

C7H12N2O2 — CID 141356203

IUPAC(2S,3S)-2-amino-3-methylpentanoyl isocyanate
SMILESCC[C@H](C)[C@H](N)C(=O)N=C=O
InChIInChI=1S/C7H12N2O2/c1-3-5(2)6(8)7(11)9-4-10/h5-6H,3,8H2,1-2H3/t5-,6-/m0/s1
InChIKeyXIBXBSHCLYIRCA-WDSKDSINSA-N
MW156.18 g/mol
LogP0.22
Rot. Bonds3

About (2S,3S)-2-amino-3-methylpentanoyl isocyanate

(2S,3S)-2-amino-3-methylpentanoyl isocyanate (PubChem CID 141356203) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylpentanoyl isocyanate.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylpentanoyl isocyanate
PubChem CID141356203
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name(2S,3S)-2-amino-3-methylpentanoyl isocyanate
SMILESCC[C@H](C)[C@H](N)C(=O)N=C=O
InChIInChI=1S/C7H12N2O2/c1-3-5(2)6(8)7(11)9-4-10/h5-6H,3,8H2,1-2H3/t5-,6-/m0/s1
InChIKeyXIBXBSHCLYIRCA-WDSKDSINSA-N
XLogP0.22
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methylpentanamide
CID 10290817
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
(3S)-2-amino-3-methylpentanamide;sulfane
CID 159517895
2-amino-3-methylpentanoic acid;azane
CID 87185080
2-amino-3-methylpentanoic acid;manganese
CID 175109832
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
nitroso (2S,3S)-2-amino-3-methylpentanoate
CID 174956723
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylpentanoyl isocyanate?
The IUPAC name of (2S,3S)-2-amino-3-methylpentanoyl isocyanate (CID 141356203) is (2S,3S)-2-amino-3-methylpentanoyl isocyanate.
What is the SMILES notation for (2S,3S)-2-amino-3-methylpentanoyl isocyanate?
The canonical SMILES for (2S,3S)-2-amino-3-methylpentanoyl isocyanate is CC[C@H](C)[C@H](N)C(=O)N=C=O.
What is the InChIKey of (2S,3S)-2-amino-3-methylpentanoyl isocyanate?
The InChIKey is XIBXBSHCLYIRCA-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-3-5(2)6(8)7(11)9-4-10/h5-6H,3,8H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methylpentanoyl isocyanate?
(2S,3S)-2-amino-3-methylpentanoyl isocyanate has a molecular weight of 156.18 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylpentanoyl isocyanate is sourced from PubChem (CID 141356203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).