[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate

C21H23N3O5 — CID 7805323

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H23N3O5/c1-14(25)16-8-10-18(11-9-16)23-20(27)15(2)29-19(26)12-13-22-21(28)24-17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,23,27)(H2,22,24,28)/t15-/m1/s1
InChIKeyIZBSROLGHVAMLF-OAHLLOKOSA-N
MW397.43 g/mol
LogP2.97
Rot. Bonds8

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate (PubChem CID 7805323) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
PubChem CID7805323
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H23N3O5/c1-14(25)16-8-10-18(11-9-16)23-20(27)15(2)29-19(26)12-13-22-21(28)24-17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,23,27)(H2,22,24,28)/t15-/m1/s1
InChIKeyIZBSROLGHVAMLF-OAHLLOKOSA-N
XLogP2.97
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
(1-anilino-1-oxopropan-2-yl) 3-[(2-phenylacetyl)amino]propanoate
CID 46695851
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805428
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7616735
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805410
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821160
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate (CID 7805323) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CCNC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
The InChIKey is IZBSROLGHVAMLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(25)16-8-10-18(11-9-16)23-20(27)15(2)29-19(26)12-13-22-21(28)24-17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,23,27)(H2,22,24,28)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate has a molecular weight of 397.43 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 7805323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).