2-methylpropyl (2S)-2-(4-chloroanilino)propanoate

C13H18ClNO2 — CID 54074575

IUPAC2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
SMILESCC(C)COC(=O)[C@H](C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(2)8-17-13(16)10(3)15-12-6-4-11(14)5-7-12/h4-7,9-10,15H,8H2,1-3H3/t10-/m0/s1
InChIKeyMIUFNYYKUSODKH-JTQLQIEISA-N
MW255.75 g/mol
LogP3.34
Rot. Bonds5

About 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate

2-methylpropyl (2S)-2-(4-chloroanilino)propanoate (PubChem CID 54074575) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
PubChem CID54074575
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
SMILESCC(C)COC(=O)[C@H](C)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-9(2)8-17-13(16)10(3)15-12-6-4-11(14)5-7-12/h4-7,9-10,15H,8H2,1-3H3/t10-/m0/s1
InChIKeyMIUFNYYKUSODKH-JTQLQIEISA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
2-(4-chloroanilino)propanamide
CID 43085931
(2R)-2-(4-chloroanilino)propanoate
CID 7152546
ethyl 2-[4-[(5-chloro-2-pyridinyl)oxy]anilino]propanoate
CID 141431371
ethyl N-[4-[[1-(4-chloroanilino)-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 60542440
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
2-methylpropyl 2-[4-[(4-chlorophenyl)carbamoyl]phenoxy]propanoate
CID 3663940
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
N-butyl-2-(4-chloroanilino)propanamide
CID 43112925
ethyl (2R)-2-[4-(3-methylbutanoylamino)anilino]propanoate
CID 95628149
ethyl 2-(4-acetylanilino)propanoate
CID 62004850

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate (CID 54074575) is 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate is CC(C)COC(=O)[C@H](C)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate?
The InChIKey is MIUFNYYKUSODKH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)8-17-13(16)10(3)15-12-6-4-11(14)5-7-12/h4-7,9-10,15H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate?
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate has a molecular weight of 255.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-(4-chloroanilino)propanoate is sourced from PubChem (CID 54074575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).