[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C17H23ClN4O5 — CID 8974591

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl
InChIInChI=1S/C17H23ClN4O5/c1-9(2)20-17(26)22-15(24)10(3)27-14(23)8-13(21-16(19)25)11-6-4-5-7-12(11)18/h4-7,9-10,13H,8H2,1-3H3,(H3,19,21,25)(H2,20,22,24,26)/t10-,13-/m0/s1
InChIKeyNOXLEUNAMVULIR-GWCFXTLKSA-N
MW398.85 g/mol
LogP1.61
Rot. Bonds7

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 8974591) has the molecular formula C17H23ClN4O5 and a molecular weight of 398.85 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID8974591
Molecular FormulaC17H23ClN4O5
Molecular Weight398.85 g/mol
Exact Mass398.14
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl
InChIInChI=1S/C17H23ClN4O5/c1-9(2)20-17(26)22-15(24)10(3)27-14(23)8-13(21-16(19)25)11-6-4-5-7-12(11)18/h4-7,9-10,13H,8H2,1-3H3,(H3,19,21,25)(H2,20,22,24,26)/t10-,13-/m0/s1
InChIKeyNOXLEUNAMVULIR-GWCFXTLKSA-N
XLogP1.61
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
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

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757862
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757885
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757990
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757785
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757784
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
[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
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
[3-(4-acetylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxopropyl]urea
CID 42997460

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 8974591) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is NOXLEUNAMVULIR-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H23ClN4O5/c1-9(2)20-17(26)22-15(24)10(3)27-14(23)8-13(21-16(19)25)11-6-4-5-7-12(11)18/h4-7,9-10,13H,8H2,1-3H3,(H3,19,21,25)(H2,20,22,24,26)/t10-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 398.85 g/mol, XLogP of 1.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 8974591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).