[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

C16H20ClN3O4 — CID 7757862

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESC[C@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)NC1CC1
InChIInChI=1S/C16H20ClN3O4/c1-9(15(22)19-10-6-7-10)24-14(21)8-13(20-16(18)23)11-4-2-3-5-12(11)17/h2-5,9-10,13H,6-8H2,1H3,(H,19,22)(H3,18,20,23)/t9-,13-/m0/s1
InChIKeyKCHMBAPKLZRONN-ZANVPECISA-N
MW353.81 g/mol
LogP1.65
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (PubChem CID 7757862) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
PubChem CID7757862
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
SMILESC[C@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)NC1CC1
InChIInChI=1S/C16H20ClN3O4/c1-9(15(22)19-10-6-7-10)24-14(21)8-13(20-16(18)23)11-4-2-3-5-12(11)17/h2-5,9-10,13H,6-8H2,1H3,(H,19,22)(H3,18,20,23)/t9-,13-/m0/s1
InChIKeyKCHMBAPKLZRONN-ZANVPECISA-N
XLogP1.65
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 8974591
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757885
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607852
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757798
[(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
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757815
[2-oxo-2-(pentan-3-ylamino)ethyl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 7757813
[3-(4-acetylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxopropyl]urea
CID 42997460
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate (CID 7757862) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is C[C@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
The InChIKey is KCHMBAPKLZRONN-ZANVPECISA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-9(15(22)19-10-6-7-10)24-14(21)8-13(20-16(18)23)11-4-2-3-5-12(11)17/h2-5,9-10,13H,6-8H2,1H3,(H,19,22)(H3,18,20,23)/t9-,13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate has a molecular weight of 353.81 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 7757862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).