[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

C20H29N3O5 — CID 8882512

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCCCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H29N3O5/c1-6-11-21-19(27)23-16(24)12-28-18(26)13(2)22-17(25)14-7-9-15(10-8-14)20(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H,22,25)(H2,21,23,24,27)/t13-/m0/s1
InChIKeyOHBATYVSZGHOSG-ZDUSSCGKSA-N
MW391.47 g/mol
LogP1.88
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate

[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 8882512) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID8882512
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCCCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H29N3O5/c1-6-11-21-19(27)23-16(24)12-28-18(26)13(2)22-17(25)14-7-9-15(10-8-14)20(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H,22,25)(H2,21,23,24,27)/t13-/m0/s1
InChIKeyOHBATYVSZGHOSG-ZDUSSCGKSA-N
XLogP1.88
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3691714
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882621
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880315
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882676
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882191
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882183
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 40944063
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882206
[2-(2-acetylanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882338
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7905904

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate (CID 8882512) is [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is CCCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is OHBATYVSZGHOSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-6-11-21-19(27)23-16(24)12-28-18(26)13(2)22-17(25)14-7-9-15(10-8-14)20(3,4)5/h7-10,13H,6,11-12H2,1-5H3,(H,22,25)(H2,21,23,24,27)/t13-/m0/s1.
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 391.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 8882512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).