(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid

C16H15IN2O3 — CID 90386865

IUPAC(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(I)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15IN2O3/c17-12-6-8-13(9-7-12)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1
InChIKeyARFPPUXKLADSLY-AWEZNQCLSA-N
MW410.21 g/mol
LogP3.11
Rot. Bonds5

About (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 90386865) has the molecular formula C16H15IN2O3 and a molecular weight of 410.21 g/mol. Its IUPAC name is (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID90386865
Molecular FormulaC16H15IN2O3
Molecular Weight410.21 g/mol
Exact Mass410.01
IUPAC Name(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(I)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15IN2O3/c17-12-6-8-13(9-7-12)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1
InChIKeyARFPPUXKLADSLY-AWEZNQCLSA-N
XLogP3.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
CID 58874688
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenyl-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 58843181
2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085093
2-[(3,5-difluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 142875212
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4551289
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid (CID 90386865) is (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid is O=C(Nc1ccc(I)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is ARFPPUXKLADSLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15IN2O3/c17-12-6-8-13(9-7-12)18-16(22)19-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 410.21 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90386865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).