(2S,3S)-2-isocyanato-3-methylpentanoic acid

C7H11NO3 — CID 57457763

IUPAC(2S,3S)-2-isocyanato-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N=C=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-5(2)6(7(10)11)8-4-9/h5-6H,3H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyIEJZMEITQZJWGI-WDSKDSINSA-N
MW157.17 g/mol
LogP0.82
Rot. Bonds4

About (2S,3S)-2-isocyanato-3-methylpentanoic acid

(2S,3S)-2-isocyanato-3-methylpentanoic acid (PubChem CID 57457763) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S,3S)-2-isocyanato-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-isocyanato-3-methylpentanoic acid
PubChem CID57457763
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S,3S)-2-isocyanato-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](N=C=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-5(2)6(7(10)11)8-4-9/h5-6H,3H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyIEJZMEITQZJWGI-WDSKDSINSA-N
XLogP0.82
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.82
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-isocyanato-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-isocyanato-3-methylpentanoic acid (CID 57457763) is (2S,3S)-2-isocyanato-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-isocyanato-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-isocyanato-3-methylpentanoic acid is CC[C@H](C)[C@H](N=C=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-isocyanato-3-methylpentanoic acid?
The InChIKey is IEJZMEITQZJWGI-WDSKDSINSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-5(2)6(7(10)11)8-4-9/h5-6H,3H2,1-2H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-2-isocyanato-3-methylpentanoic acid?
(2S,3S)-2-isocyanato-3-methylpentanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-isocyanato-3-methylpentanoic acid is sourced from PubChem (CID 57457763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).