[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C17H23ClN4O5 — CID 7757990

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl
InChIInChI=1S/C17H23ClN4O5/c1-3-10(2)20-17(26)22-14(23)9-27-15(24)8-13(21-16(19)25)11-6-4-5-7-12(11)18/h4-7,10,13H,3,8-9H2,1-2H3,(H3,19,21,25)(H2,20,22,23,26)/t10-,13+/m0/s1
InChIKeyRKKDOIMYFKJYSA-GXFFZTMASA-N
MW398.85 g/mol
LogP1.61
Rot. Bonds8

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 7757990) has the molecular formula C17H23ClN4O5 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID7757990
Molecular FormulaC17H23ClN4O5
Molecular Weight398.85 g/mol
Exact Mass398.14
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl
InChIInChI=1S/C17H23ClN4O5/c1-3-10(2)20-17(26)22-14(23)9-27-15(24)8-13(21-16(19)25)11-6-4-5-7-12(11)18/h4-7,10,13H,3,8-9H2,1-2H3,(H3,19,21,25)(H2,20,22,23,26)/t10-,13+/m0/s1
InChIKeyRKKDOIMYFKJYSA-GXFFZTMASA-N
XLogP1.61
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 8909817
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 8974591
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757922
[2-(3-methoxyanilino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757929
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757815
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(benzenesulfonamido)acetate
CID 8523115
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757761
N-[[(2R)-butan-2-yl]carbamoyl]-2-(2,3-dichlorophenoxy)acetamide
CID 8604340

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 7757990) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is CC[C@H](C)NC(=O)NC(=O)COC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is RKKDOIMYFKJYSA-GXFFZTMASA-N. The full InChI is InChI=1S/C17H23ClN4O5/c1-3-10(2)20-17(26)22-14(23)9-27-15(24)8-13(21-16(19)25)11-6-4-5-7-12(11)18/h4-7,10,13H,3,8-9H2,1-2H3,(H3,19,21,25)(H2,20,22,23,26)/t10-,13+/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 398.85 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 7757990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).