[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate

C16H20ClN3O5 — CID 7563884

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESCC(C)[C@H](OC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1)C(=O)NC(N)=O
InChIInChI=1S/C16H20ClN3O5/c1-8(2)12(14(22)20-16(18)24)25-15(23)9(3)19-13(21)10-4-6-11(17)7-5-10/h4-9,12H,1-3H3,(H,19,21)(H3,18,20,22,24)/t9-,12-/m0/s1
InChIKeyDCSXCZIAUDJDJM-CABZTGNLSA-N
MW369.81 g/mol
LogP1.22
Rot. Bonds6

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7563884) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7563884
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
SMILESCC(C)[C@H](OC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1)C(=O)NC(N)=O
InChIInChI=1S/C16H20ClN3O5/c1-8(2)12(14(22)20-16(18)24)25-15(23)9(3)19-13(21)10-4-6-11(17)7-5-10/h4-9,12H,1-3H3,(H,19,21)(H3,18,20,22,24)/t9-,12-/m0/s1
InChIKeyDCSXCZIAUDJDJM-CABZTGNLSA-N
XLogP1.22
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648874
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841878
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885545
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563942
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629299
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 16540210
4-chloro-N-propan-2-ylbenzamide
CID 24045
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
CID 71516349
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 119408578
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate (CID 7563884) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate is CC(C)[C@H](OC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is DCSXCZIAUDJDJM-CABZTGNLSA-N. The full InChI is InChI=1S/C16H20ClN3O5/c1-8(2)12(14(22)20-16(18)24)25-15(23)9(3)19-13(21)10-4-6-11(17)7-5-10/h4-9,12H,1-3H3,(H,19,21)(H3,18,20,22,24)/t9-,12-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 369.81 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7563884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).