[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C16H21ClN4O5 — CID 7838517

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCCCNC(=O)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O5/c1-2-7-19-16(25)21-13(22)9-26-14(23)8-12(20-15(18)24)10-3-5-11(17)6-4-10/h3-6,12H,2,7-9H2,1H3,(H3,18,20,24)(H2,19,21,22,25)/t12-/m0/s1
InChIKeyQOFOMBRDGVHQIV-LBPRGKRZSA-N
MW384.82 g/mol
LogP1.22
Rot. Bonds8

About [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 7838517) has the molecular formula C16H21ClN4O5 and a molecular weight of 384.82 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID7838517
Molecular FormulaC16H21ClN4O5
Molecular Weight384.82 g/mol
Exact Mass384.12
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCCCNC(=O)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN4O5/c1-2-7-19-16(25)21-13(22)9-26-14(23)8-12(20-15(18)24)10-3-5-11(17)6-4-10/h3-6,12H,2,7-9H2,1H3,(H3,18,20,24)(H2,19,21,22,25)/t12-/m0/s1
InChIKeyQOFOMBRDGVHQIV-LBPRGKRZSA-N
XLogP1.22
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(carbamoylamino)-3-(4-chlorophenyl)-N-propylpropanamide
CID 42971295
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727553
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727558
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112
[2-(butylcarbamoylamino)-2-oxoethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55418410
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 42971702
2-(4-ethoxyphenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607008
2-(4-chlorophenoxy)ethyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606683
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607429

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 7838517) is [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is CCCNC(=O)NC(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is QOFOMBRDGVHQIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21ClN4O5/c1-2-7-19-16(25)21-13(22)9-26-14(23)8-12(20-15(18)24)10-3-5-11(17)6-4-10/h3-6,12H,2,7-9H2,1H3,(H3,18,20,24)(H2,19,21,22,25)/t12-/m0/s1.
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 384.82 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 7838517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).