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

C13H15ClFN3O4 — CID 8955394

IUPAC[(2R)-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-/m1/s1
InChIKeyZYVSLJKMNIQQIQ-SSDOTTSWSA-N
MW331.73 g/mol
LogP1.41
Rot. Bonds6

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

[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (PubChem CID 8955394) has the molecular formula C13H15ClFN3O4 and a molecular weight of 331.73 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
PubChem CID8955394
Molecular FormulaC13H15ClFN3O4
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name[(2R)-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-/m1/s1
InChIKeyZYVSLJKMNIQQIQ-SSDOTTSWSA-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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The IUPAC name of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (CID 8955394) is [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [(2R)-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 [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The InChIKey is ZYVSLJKMNIQQIQ-SSDOTTSWSA-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-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
[(2R)-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 [(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8955394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).