[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C15H20ClN3O4S — CID 8579693

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H20ClN3O4S/c1-9(13(20)18-11-5-3-4-10(16)8-11)23-14(21)12(6-7-24-2)19-15(17)22/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20)(H3,17,19,22)/t9-,12+/m1/s1
InChIKeyTUVLFROMQFRBDQ-SKDRFNHKSA-N
MW373.86 g/mol
LogP2.00
Rot. Bonds8

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579693) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579693
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H20ClN3O4S/c1-9(13(20)18-11-5-3-4-10(16)8-11)23-14(21)12(6-7-24-2)19-15(17)22/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20)(H3,17,19,22)/t9-,12+/m1/s1
InChIKeyTUVLFROMQFRBDQ-SKDRFNHKSA-N
XLogP2.00
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 55420201
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55548634
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579693) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)O[C@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is TUVLFROMQFRBDQ-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c1-9(13(20)18-11-5-3-4-10(16)8-11)23-14(21)12(6-7-24-2)19-15(17)22/h3-5,8-9,12H,6-7H2,1-2H3,(H,18,20)(H3,17,19,22)/t9-,12+/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 373.86 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).