ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate

C28H29BrFN3O5 — CID 140874869

IUPACethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C28H29BrFN3O5/c1-2-37-27(35)25(16-18-5-11-22(30)12-6-18)32-26(34)24(15-19-7-13-23(31)14-8-19)33-28(36)38-17-20-3-9-21(29)10-4-20/h3-14,24-25H,2,15-17,31H2,1H3,(H,32,34)(H,33,36)/t24-,25-/m0/s1
InChIKeyANOXJWXRAKIKOZ-DQEYMECFSA-N
MW586.46 g/mol
LogP4.30
Rot. Bonds11

About ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate

ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 140874869) has the molecular formula C28H29BrFN3O5 and a molecular weight of 586.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID140874869
Molecular FormulaC28H29BrFN3O5
Molecular Weight586.46 g/mol
Exact Mass585.13
IUPAC Nameethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C28H29BrFN3O5/c1-2-37-27(35)25(16-18-5-11-22(30)12-6-18)32-26(34)24(15-19-7-13-23(31)14-8-19)33-28(36)38-17-20-3-9-21(29)10-4-20/h3-14,24-25H,2,15-17,31H2,1H3,(H,32,34)(H,33,36)/t24-,25-/m0/s1
InChIKeyANOXJWXRAKIKOZ-DQEYMECFSA-N
XLogP4.30
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.46
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate (CID 140874869) is ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OCc1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is ANOXJWXRAKIKOZ-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29BrFN3O5/c1-2-37-27(35)25(16-18-5-11-22(30)12-6-18)32-26(34)24(15-19-7-13-23(31)14-8-19)33-28(36)38-17-20-3-9-21(29)10-4-20/h3-14,24-25H,2,15-17,31H2,1H3,(H,32,34)(H,33,36)/t24-,25-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate?
ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 586.46 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 140874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).