(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide

C11H15ClN2O — CID 88902411

IUPAC(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
SMILESCC(C)[C@H](NCl)C(=O)Nc1ccccc1
InChIInChI=1S/C11H15ClN2O/c1-8(2)10(14-12)11(15)13-9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyUDKMVHNOCQGCEJ-JTQLQIEISA-N
MW226.71 g/mol
LogP2.39
Rot. Bonds4

About (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide

(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide (PubChem CID 88902411) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
PubChem CID88902411
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide
SMILESCC(C)[C@H](NCl)C(=O)Nc1ccccc1
InChIInChI=1S/C11H15ClN2O/c1-8(2)10(14-12)11(15)13-9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyUDKMVHNOCQGCEJ-JTQLQIEISA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
3-methyl-N-[4-(2-methylpropanoylamino)phenyl]-2-(phenylcarbamoylamino)butanamide
CID 78773473
N-(4-anilinophenyl)-2-(carbamoylamino)-3-methylbutanamide
CID 46467490
N-(4-fluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17462903
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
(2R)-2-amino-N-phenylpropanamide
CID 10607114
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
(2S)-3-methyl-2-[[(2S,3S)-3-methylaziridin-2-yl]methylamino]-N-phenylbutanamide
CID 87164646
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
(2R)-2-(chloroamino)-N,3-dimethylbutanamide
CID 88902514
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide?
The IUPAC name of (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide (CID 88902411) is (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide.
What is the SMILES notation for (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide?
The canonical SMILES for (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide is CC(C)[C@H](NCl)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide?
The InChIKey is UDKMVHNOCQGCEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-8(2)10(14-12)11(15)13-9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide?
(2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide has a molecular weight of 226.71 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloroamino)-3-methyl-N-phenylbutanamide is sourced from PubChem (CID 88902411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).