[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C20H20ClN3O5 — CID 7198264

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESC[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H20ClN3O5/c1-12(18(26)24-20(22)28)29-17(25)11-16(13-7-3-2-4-8-13)23-19(27)14-9-5-6-10-15(14)21/h2-10,12,16H,11H2,1H3,(H,23,27)(H3,22,24,26,28)/t12-,16+/m1/s1
InChIKeyLLHYELMWZLYMGO-WBMJQRKESA-N
MW417.85 g/mol
LogP2.33
Rot. Bonds7

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 7198264) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID7198264
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESC[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(N)=O
InChIInChI=1S/C20H20ClN3O5/c1-12(18(26)24-20(22)28)29-17(25)11-16(13-7-3-2-4-8-13)23-19(27)14-9-5-6-10-15(14)21/h2-10,12,16H,11H2,1H3,(H,23,27)(H3,22,24,26,28)/t12-,16+/m1/s1
InChIKeyLLHYELMWZLYMGO-WBMJQRKESA-N
XLogP2.33
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2436379
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7532100
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
[2-oxo-2-(1-phenylethylamino)ethyl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55306218
cyanomethyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 42967927
(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 3901381
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
[(1S)-1-phenylethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8606825
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)propanoate
CID 8974591
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 7198264) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is C[C@@H](OC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is LLHYELMWZLYMGO-WBMJQRKESA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-12(18(26)24-20(22)28)29-17(25)11-16(13-7-3-2-4-8-13)23-19(27)14-9-5-6-10-15(14)21/h2-10,12,16H,11H2,1H3,(H,23,27)(H3,22,24,26,28)/t12-,16+/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 417.85 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 7198264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).