(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid

C22H29NO3S — CID 70994914

IUPAC(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCc1cc(C(CC)(CC)c2ccc(C(=O)N[C@@H](C)C(=O)O)s2)ccc1C
InChIInChI=1S/C22H29NO3S/c1-6-16-13-17(10-9-14(16)4)22(7-2,8-3)19-12-11-18(27-19)20(24)23-15(5)21(25)26/h9-13,15H,6-8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyJAMHOIONSFCYAE-HNNXBMFYSA-N
MW387.55 g/mol
LogP4.93
Rot. Bonds8

About (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid

(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 70994914) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID70994914
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCc1cc(C(CC)(CC)c2ccc(C(=O)N[C@@H](C)C(=O)O)s2)ccc1C
InChIInChI=1S/C22H29NO3S/c1-6-16-13-17(10-9-14(16)4)22(7-2,8-3)19-12-11-18(27-19)20(24)23-15(5)21(25)26/h9-13,15H,6-8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeyJAMHOIONSFCYAE-HNNXBMFYSA-N
XLogP4.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-methoxyphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 76726076
(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
CID 114189010
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]propanoic acid
CID 61132299
(2R)-2-[(5-methyl-4-propylthiophene-2-carbonyl)amino]propanoic acid
CID 54991565
2-[[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]-methylamino]acetic acid;(2S)-2-[[5-[3-[3-ethyl-4-(2-hydroxy-2,3,3-trimethylbutoxy)phenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid;(2S)-2-[[5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid;5-[3-[4-(2-hydroxy-2,3,3-trimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid;methyl 2-[[5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophene-2-carbonyl]-methylamino]acetate
CID 159167976
methyl 5-[3-[4-(3,3-dimethyl-2-nitrosobutoxy)-3-methylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 89171639
2-[[4-[3-[4-[(E)-3-ethyl-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]amino]propanoic acid
CID 10323976
5-methyl-N-(3-oxopentan-2-yl)thiophene-2-carboxamide
CID 64997383
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
(2S)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 65305994
(2R)-2-[(5-bromo-2-methylbenzoyl)amino]propanoic acid
CID 79005193
methyl 5-[3-[4-(4,4-dimethyl-3-oxopentyl)-3-propan-2-ylphenyl]pentan-3-yl]thiophene-2-carboxylate
CID 70994937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid (CID 70994914) is (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid is CCc1cc(C(CC)(CC)c2ccc(C(=O)N[C@@H](C)C(=O)O)s2)ccc1C.
What is the InChIKey of (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is JAMHOIONSFCYAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-6-16-13-17(10-9-14(16)4)22(7-2,8-3)19-12-11-18(27-19)20(24)23-15(5)21(25)26/h9-13,15H,6-8H2,1-5H3,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid?
(2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 387.55 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(3-ethyl-4-methylphenyl)pentan-3-yl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70994914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).