[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C15H20ClN3O4 — CID 7757798

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCC(C)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccccc1Cl
InChIInChI=1S/C15H20ClN3O4/c1-9(2)18-13(20)8-23-14(21)7-12(19-15(17)22)10-5-3-4-6-11(10)16/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H3,17,19,22)/t12-/m0/s1
InChIKeyCNQHFANHGFGHMN-LBPRGKRZSA-N
MW341.80 g/mol
LogP1.51
Rot. Bonds7

About [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 7757798) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID7757798
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESCC(C)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccccc1Cl
InChIInChI=1S/C15H20ClN3O4/c1-9(2)18-13(20)8-23-14(21)7-12(19-15(17)22)10-5-3-4-6-11(10)16/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H3,17,19,22)/t12-/m0/s1
InChIKeyCNQHFANHGFGHMN-LBPRGKRZSA-N
XLogP1.51
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757828
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757990
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757815
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757922
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 8974591
[2-(3-methoxyanilino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757929
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757761
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757885
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757862
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757793

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 7757798) is [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is CC(C)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccccc1Cl.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is CNQHFANHGFGHMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-9(2)18-13(20)8-23-14(21)7-12(19-15(17)22)10-5-3-4-6-11(10)16/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H3,17,19,22)/t12-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 341.80 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 7757798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).