[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate

C13H15ClFN3O4 — CID 8955391

IUPAC[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
SMILESC[C@H](OC(=O)CCNC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3O4/c1-7(22-11(19)4-5-17-13(16)21)12(20)18-8-2-3-10(15)9(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,18,20)(H3,16,17,21)/t7-/m0/s1
InChIKeyZYVSLJKMNIQQIQ-ZETCQYMHSA-N
MW331.73 g/mol
LogP1.41
Rot. Bonds6

About [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (PubChem CID 8955391) has the molecular formula C13H15ClFN3O4 and a molecular weight of 331.73 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
PubChem CID8955391
Molecular FormulaC13H15ClFN3O4
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
SMILESC[C@H](OC(=O)CCNC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3O4/c1-7(22-11(19)4-5-17-13(16)21)12(20)18-8-2-3-10(15)9(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,18,20)(H3,16,17,21)/t7-/m0/s1
InChIKeyZYVSLJKMNIQQIQ-ZETCQYMHSA-N
XLogP1.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate 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

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate
CID 42933081
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 8947907
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8938470
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735978
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578068
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734361

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (CID 8955391) is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is C[C@H](OC(=O)CCNC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The InChIKey is ZYVSLJKMNIQQIQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15ClFN3O4/c1-7(22-11(19)4-5-17-13(16)21)12(20)18-8-2-3-10(15)9(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,18,20)(H3,16,17,21)/t7-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate has a molecular weight of 331.73 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8955391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).