(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid

C26H25BrFN3O5 — CID 134540582

IUPAC(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESNc1ccc(C[C@H](NC(=O)OCc2ccc(Br)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C26H25BrFN3O5/c27-19-7-1-18(2-8-19)15-36-26(35)31-22(13-17-5-11-21(29)12-6-17)24(32)30-23(25(33)34)14-16-3-9-20(28)10-4-16/h1-12,22-23H,13-15,29H2,(H,30,32)(H,31,35)(H,33,34)/t22-,23-/m0/s1
InChIKeyYVXHEFDEVPNPJY-GOTSBHOMSA-N
MW558.40 g/mol
LogP3.82
Rot. Bonds10

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

(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 134540582) has the molecular formula C26H25BrFN3O5 and a molecular weight of 558.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID134540582
Molecular FormulaC26H25BrFN3O5
Molecular Weight558.40 g/mol
Exact Mass557.10
IUPAC Name(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESNc1ccc(C[C@H](NC(=O)OCc2ccc(Br)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C26H25BrFN3O5/c27-19-7-1-18(2-8-19)15-36-26(35)31-22(13-17-5-11-21(29)12-6-17)24(32)30-23(25(33)34)14-16-3-9-20(28)10-4-16/h1-12,22-23H,13-15,29H2,(H,30,32)(H,31,35)(H,33,34)/t22-,23-/m0/s1
InChIKeyYVXHEFDEVPNPJY-GOTSBHOMSA-N
XLogP3.82
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.40
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 134540585
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-2-[(4-aminophenyl)methoxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 146337673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 134540582) is (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid is Nc1ccc(C[C@H](NC(=O)OCc2ccc(Br)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is YVXHEFDEVPNPJY-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H25BrFN3O5/c27-19-7-1-18(2-8-19)15-36-26(35)31-22(13-17-5-11-21(29)12-6-17)24(32)30-23(25(33)34)14-16-3-9-20(28)10-4-16/h1-12,22-23H,13-15,29H2,(H,30,32)(H,31,35)(H,33,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 558.40 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 134540582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).