(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

C26H37N3O3 — CID 68643303

IUPAC(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](NCC)C(=O)O)cc2)c1
InChIInChI=1S/C26H37N3O3/c1-4-6-7-8-9-17-28-26(32)29(3)23-12-10-11-22(19-23)21-15-13-20(14-16-21)18-24(25(30)31)27-5-2/h10-16,19,24,27H,4-9,17-18H2,1-3H3,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKeyIKHPQIMAKVPRJB-DEOSSOPVSA-N
MW439.60 g/mol
LogP5.07
Rot. Bonds13

About (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid

(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 68643303) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
PubChem CID68643303
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](NCC)C(=O)O)cc2)c1
InChIInChI=1S/C26H37N3O3/c1-4-6-7-8-9-17-28-26(32)29(3)23-12-10-11-22(19-23)21-15-13-20(14-16-21)18-24(25(30)31)27-5-2/h10-16,19,24,27H,4-9,17-18H2,1-3H3,(H,28,32)(H,30,31)/t24-/m0/s1
InChIKeyIKHPQIMAKVPRJB-DEOSSOPVSA-N
XLogP5.07
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 77188279
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
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
(2S)-2-(2-benzoylanilino)-N,N-dibenzyl-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanamide
CID 10010407
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
naphthalen-2-ylmethyl 2-(2-benzoylanilino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 91352781
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid (CID 68643303) is (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](NCC)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is IKHPQIMAKVPRJB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-4-6-7-8-9-17-28-26(32)29(3)23-12-10-11-22(19-23)21-15-13-20(14-16-21)18-24(25(30)31)27-5-2/h10-16,19,24,27H,4-9,17-18H2,1-3H3,(H,28,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid?
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 439.60 g/mol, XLogP of 5.07, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 68643303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).