[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C16H20ClN3O5S — CID 3994414

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OC(C)C(=O)NC(N)=O
InChIInChI=1S/C16H20ClN3O5S/c1-9(13(21)20-16(18)24)25-15(23)12(7-8-26-2)19-14(22)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,19,22)(H3,18,20,21,24)
InChIKeyMCIVEUMFTFOLHP-UHFFFAOYSA-N
MW401.87 g/mol
LogP1.32
Rot. Bonds8

About [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3994414) has the molecular formula C16H20ClN3O5S and a molecular weight of 401.87 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3994414
Molecular FormulaC16H20ClN3O5S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OC(C)C(=O)NC(N)=O
InChIInChI=1S/C16H20ClN3O5S/c1-9(13(21)20-16(18)24)25-15(23)12(7-8-26-2)19-14(22)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,19,22)(H3,18,20,21,24)
InChIKeyMCIVEUMFTFOLHP-UHFFFAOYSA-N
XLogP1.32
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982727
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41044446
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 25409160
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648874
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629299

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3994414) is [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OC(C)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is MCIVEUMFTFOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5S/c1-9(13(21)20-16(18)24)25-15(23)12(7-8-26-2)19-14(22)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,19,22)(H3,18,20,21,24).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 401.87 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3994414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).