[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate

C14H15ClF3N3O4 — CID 8641788

IUPAC[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
SMILESC[C@@H](OC(=O)CCNC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H15ClF3N3O4/c1-7(25-11(22)4-5-20-13(19)24)12(23)21-10-6-8(14(16,17)18)2-3-9(10)15/h2-3,6-7H,4-5H2,1H3,(H,21,23)(H3,19,20,24)/t7-/m1/s1
InChIKeyUADVLSRSRNCBEG-SSDOTTSWSA-N
MW381.74 g/mol
LogP2.29
Rot. Bonds6

About [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (PubChem CID 8641788) has the molecular formula C14H15ClF3N3O4 and a molecular weight of 381.74 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
PubChem CID8641788
Molecular FormulaC14H15ClF3N3O4
Molecular Weight381.74 g/mol
Exact Mass381.07
IUPAC Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
SMILESC[C@@H](OC(=O)CCNC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C14H15ClF3N3O4/c1-7(25-11(22)4-5-20-13(19)24)12(23)21-10-6-8(14(16,17)18)2-3-9(10)15/h2-3,6-7H,4-5H2,1H3,(H,21,23)(H3,19,20,24)/t7-/m1/s1
InChIKeyUADVLSRSRNCBEG-SSDOTTSWSA-N
XLogP2.29
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate (CID 8641788) is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate.
What is the SMILES notation for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The canonical SMILES for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is C[C@@H](OC(=O)CCNC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
The InChIKey is UADVLSRSRNCBEG-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H15ClF3N3O4/c1-7(25-11(22)4-5-20-13(19)24)12(23)21-10-6-8(14(16,17)18)2-3-9(10)15/h2-3,6-7H,4-5H2,1H3,(H,21,23)(H3,19,20,24)/t7-/m1/s1.
What are the key properties of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate?
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate has a molecular weight of 381.74 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate is sourced from PubChem (CID 8641788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).