[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate

C15H21ClN2O3 — CID 61323030

IUPAC[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
SMILESCCC(CC)NC(=O)C(C)OC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C15H21ClN2O3/c1-4-11(5-2)18-14(19)9(3)21-15(20)12-8-10(16)6-7-13(12)17/h6-9,11H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyZWRXOUFGEVFNQH-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.77
Rot. Bonds6

About [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate

[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate (PubChem CID 61323030) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
PubChem CID61323030
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
SMILESCCC(CC)NC(=O)C(C)OC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C15H21ClN2O3/c1-4-11(5-2)18-14(19)9(3)21-15(20)12-8-10(16)6-7-13(12)17/h6-9,11H,4-5,17H2,1-3H3,(H,18,19)
InChIKeyZWRXOUFGEVFNQH-UHFFFAOYSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
CID 54941726
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 3-aminobenzoate
CID 60720865
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
CID 61323252
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2,5-dichlorobenzoate
CID 7723210
2-amino-5-chloro-N-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 166304512
2-amino-5-chloro-N-(3-ethylpentan-2-yl)benzamide
CID 63843254
2-[(2-amino-5-chlorobenzoyl)amino]butanoic acid
CID 174472101
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate?
The IUPAC name of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate (CID 61323030) is [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate is CCC(CC)NC(=O)C(C)OC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate?
The InChIKey is ZWRXOUFGEVFNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-11(5-2)18-14(19)9(3)21-15(20)12-8-10(16)6-7-13(12)17/h6-9,11H,4-5,17H2,1-3H3,(H,18,19).
What are the key properties of [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate?
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate has a molecular weight of 312.80 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 61323030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).