[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C22H25N3O5 — CID 8887574

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@H](C)NC(=O)Nc1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15(23-22(29)24-18-11-7-4-8-12-18)21(28)30-14-20(27)25-19(16(2)26)13-17-9-5-3-6-10-17/h3-12,15,19H,13-14H2,1-2H3,(H,25,27)(H2,23,24,29)/t15-,19-/m0/s1
InChIKeyOLKSWVYTTHMBCB-KXBFYZLASA-N
MW411.46 g/mol
LogP2.06
Rot. Bonds9

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887574) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887574
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@H](C)NC(=O)Nc1ccccc1
InChIInChI=1S/C22H25N3O5/c1-15(23-22(29)24-18-11-7-4-8-12-18)21(28)30-14-20(27)25-19(16(2)26)13-17-9-5-3-6-10-17/h3-12,15,19H,13-14H2,1-2H3,(H,25,27)(H2,23,24,29)/t15-,19-/m0/s1
InChIKeyOLKSWVYTTHMBCB-KXBFYZLASA-N
XLogP2.06
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
(2S)-3-phenyl-2-[[(2S)-2-(phenylcarbamoylamino)propanoyl]amino]propanamide
CID 102092289
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887800
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887651
methyl (2R)-2-[[2-[(2R)-2-benzamidopropanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 39968914
2-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethoxy]-N-phenylbenzamide
CID 7981006
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-but-2-enoate
CID 7981212
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887195
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867980

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887574) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate is CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)[C@H](C)NC(=O)Nc1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is OLKSWVYTTHMBCB-KXBFYZLASA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(23-22(29)24-18-11-7-4-8-12-18)21(28)30-14-20(27)25-19(16(2)26)13-17-9-5-3-6-10-17/h3-12,15,19H,13-14H2,1-2H3,(H,25,27)(H2,23,24,29)/t15-,19-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 411.46 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).