(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide

C15H19ClN2O — CID 97252215

IUPAC(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NCC#Cc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C15H19ClN2O/c1-3-11(2)14(15(17)19)18-9-5-7-12-6-4-8-13(16)10-12/h4,6,8,10-11,14,18H,3,9H2,1-2H3,(H2,17,19)/t11-,14-/m0/s1
InChIKeyGQNSKECLPXTRRE-FZMZJTMJSA-N
MW278.78 g/mol
LogP2.18
Rot. Bonds5

About (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide

(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide (PubChem CID 97252215) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
PubChem CID97252215
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NCC#Cc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C15H19ClN2O/c1-3-11(2)14(15(17)19)18-9-5-7-12-6-4-8-13(16)10-12/h4,6,8,10-11,14,18H,3,9H2,1-2H3,(H2,17,19)/t11-,14-/m0/s1
InChIKeyGQNSKECLPXTRRE-FZMZJTMJSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 3957835
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 18201042
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914300
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(3,5-dimethoxyphenyl)urea
CID 90552831

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide (CID 97252215) is (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide is CC[C@H](C)[C@H](NCC#Cc1cccc(Cl)c1)C(N)=O.
What is the InChIKey of (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide?
The InChIKey is GQNSKECLPXTRRE-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-3-11(2)14(15(17)19)18-9-5-7-12-6-4-8-13(16)10-12/h4,6,8,10-11,14,18H,3,9H2,1-2H3,(H2,17,19)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide?
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide has a molecular weight of 278.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide is sourced from PubChem (CID 97252215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).