[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

C15H18BrN3O5 — CID 8880315

IUPAC[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O5/c1-3-17-15(23)19-12(20)8-24-14(22)9(2)18-13(21)10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,18,21)(H2,17,19,20,23)/t9-/m0/s1
InChIKeyJQMVNLYTFJWDPQ-VIFPVBQESA-N
MW400.23 g/mol
LogP0.96
Rot. Bonds6

About [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8880315) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
PubChem CID8880315
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrN3O5/c1-3-17-15(23)19-12(20)8-24-14(22)9(2)18-13(21)10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,18,21)(H2,17,19,20,23)/t9-/m0/s1
InChIKeyJQMVNLYTFJWDPQ-VIFPVBQESA-N
XLogP0.96
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate with MolForge

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880148
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882512
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880198
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882621
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880032
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149238

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (CID 8880315) is [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is CCNC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is JQMVNLYTFJWDPQ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrN3O5/c1-3-17-15(23)19-12(20)8-24-14(22)9(2)18-13(21)10-4-6-11(16)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,18,21)(H2,17,19,20,23)/t9-/m0/s1.
What are the key properties of [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 400.23 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8880315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).