(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid

C24H23FINO2 — CID 135366534

IUPAC(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(I)c1F
InChIInChI=1S/C24H23FINO2/c1-17(19-11-6-3-7-12-19)27(16-18-9-4-2-5-10-18)22(15-23(28)29)20-13-8-14-21(26)24(20)25/h2-14,17,22H,15-16H2,1H3,(H,28,29)/t17-,22+/m1/s1
InChIKeyZKFMQNXZBQNOBQ-VGSWGCGISA-N
MW503.36 g/mol
LogP6.21
Rot. Bonds8

About (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid

(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid (PubChem CID 135366534) has the molecular formula C24H23FINO2 and a molecular weight of 503.36 g/mol. Its IUPAC name is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
PubChem CID135366534
Molecular FormulaC24H23FINO2
Molecular Weight503.36 g/mol
Exact Mass503.08
IUPAC Name(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(I)c1F
InChIInChI=1S/C24H23FINO2/c1-17(19-11-6-3-7-12-19)27(16-18-9-4-2-5-10-18)22(15-23(28)29)20-13-8-14-21(26)24(20)25/h2-14,17,22H,15-16H2,1H3,(H,28,29)/t17-,22+/m1/s1
InChIKeyZKFMQNXZBQNOBQ-VGSWGCGISA-N
XLogP6.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[benzyl(1-phenylethyl)amino]-3-(2-fluoro-3-iodophenyl)propanoate
CID 175563039
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,5-difluorophenyl)phenyl]propanoic acid
CID 135367268
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
CID 135367578
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-(2,6-dimethylphenyl)phenyl]propanoic acid
CID 135367190
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175017184
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]phenyl]propanoic acid
CID 135367514
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 170338955

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid?
The IUPAC name of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid (CID 135366534) is (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)O)c1cccc(I)c1F.
What is the InChIKey of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid?
The InChIKey is ZKFMQNXZBQNOBQ-VGSWGCGISA-N. The full InChI is InChI=1S/C24H23FINO2/c1-17(19-11-6-3-7-12-19)27(16-18-9-4-2-5-10-18)22(15-23(28)29)20-13-8-14-21(26)24(20)25/h2-14,17,22H,15-16H2,1H3,(H,28,29)/t17-,22+/m1/s1.
What are the key properties of (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid?
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid has a molecular weight of 503.36 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid is sourced from PubChem (CID 135366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).