[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

C20H22ClN3O5 — CID 8575384

IUPAC[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1Cl
InChIInChI=1S/C20H22ClN3O5/c1-12(18(25)23-14-8-9-17(28-2)15(21)11-14)29-19(26)16(24-20(22)27)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3,(H,23,25)(H3,22,24,27)/t12-,16+/m1/s1
InChIKeyCZGHRYZPPLAMOQ-WBMJQRKESA-N
MW419.87 g/mol
LogP2.50
Rot. Bonds8

About [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate

[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8575384) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8575384
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1Cl
InChIInChI=1S/C20H22ClN3O5/c1-12(18(25)23-14-8-9-17(28-2)15(21)11-14)29-19(26)16(24-20(22)27)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3,(H,23,25)(H3,22,24,27)/t12-,16+/m1/s1
InChIKeyCZGHRYZPPLAMOQ-WBMJQRKESA-N
XLogP2.50
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871402
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
(2S)-2-(carbamoylamino)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 30475898
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8575384) is [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)NC(N)=O)cc1Cl.
What is the InChIKey of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is CZGHRYZPPLAMOQ-WBMJQRKESA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-12(18(25)23-14-8-9-17(28-2)15(21)11-14)29-19(26)16(24-20(22)27)10-13-6-4-3-5-7-13/h3-9,11-12,16H,10H2,1-2H3,(H,23,25)(H3,22,24,27)/t12-,16+/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 419.87 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8575384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).