(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid

C28H38N2O4 — CID 69379370

IUPAC(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cc(-c2ccccc2)ccc1C[C@H](OCC1CC1)C(=O)O
InChIInChI=1S/C28H38N2O4/c1-3-4-5-6-10-17-29-28(33)30(2)25-18-23(22-11-8-7-9-12-22)15-16-24(25)19-26(27(31)32)34-20-21-13-14-21/h7-9,11-12,15-16,18,21,26H,3-6,10,13-14,17,19-20H2,1-2H3,(H,29,33)(H,31,32)/t26-/m0/s1
InChIKeyVFUIBJUWIBNPBQ-SANMLTNESA-N
MW466.62 g/mol
LogP5.89
Rot. Bonds14

About (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid

(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid (PubChem CID 69379370) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid
PubChem CID69379370
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cc(-c2ccccc2)ccc1C[C@H](OCC1CC1)C(=O)O
InChIInChI=1S/C28H38N2O4/c1-3-4-5-6-10-17-29-28(33)30(2)25-18-23(22-11-8-7-9-12-22)15-16-24(25)19-26(27(31)32)34-20-21-13-14-21/h7-9,11-12,15-16,18,21,26H,3-6,10,13-14,17,19-20H2,1-2H3,(H,29,33)(H,31,32)/t26-/m0/s1
InChIKeyVFUIBJUWIBNPBQ-SANMLTNESA-N
XLogP5.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
1-[3-[4-[2-(cyclopropylmethoxy)-3-oxo-3-piperidin-1-ylpropyl]phenyl]phenyl]-3-heptyl-1-methylurea
CID 10256573
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
2-(butanoylamino)-3-[2-[hexanoyl(methyl)amino]-4-phenylphenyl]propanoic acid
CID 174480855
(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
CID 67148111
(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
CID 67148187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
The IUPAC name of (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid (CID 69379370) is (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cc(-c2ccccc2)ccc1C[C@H](OCC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
The InChIKey is VFUIBJUWIBNPBQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O4/c1-3-4-5-6-10-17-29-28(33)30(2)25-18-23(22-11-8-7-9-12-22)15-16-24(25)19-26(27(31)32)34-20-21-13-14-21/h7-9,11-12,15-16,18,21,26H,3-6,10,13-14,17,19-20H2,1-2H3,(H,29,33)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid?
(2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid has a molecular weight of 466.62 g/mol, XLogP of 5.89, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxy)-3-[2-[heptylcarbamoyl(methyl)amino]-4-phenylphenyl]propanoic acid is sourced from PubChem (CID 69379370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).