(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid

C18H21NO3S — CID 119367978

IUPAC(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
SMILESO=C(CCCCCc1cccs1)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO3S/c20-16(12-6-2-5-10-15-11-7-13-23-15)19-17(18(21)22)14-8-3-1-4-9-14/h1,3-4,7-9,11,13,17H,2,5-6,10,12H2,(H,19,20)(H,21,22)/t17-/m1/s1
InChIKeyCQIFFKHOGJOXBE-QGZVFWFLSA-N
MW331.44 g/mol
LogP3.79
Rot. Bonds9

About (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid

(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid (PubChem CID 119367978) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
PubChem CID119367978
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid
SMILESO=C(CCCCCc1cccs1)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H21NO3S/c20-16(12-6-2-5-10-15-11-7-13-23-15)19-17(18(21)22)14-8-3-1-4-9-14/h1,3-4,7-9,11,13,17H,2,5-6,10,12H2,(H,19,20)(H,21,22)/t17-/m1/s1
InChIKeyCQIFFKHOGJOXBE-QGZVFWFLSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.79
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

N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-5-thiophen-2-ylpentanamide
CID 110306130
2-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119224095
3-(6-thiophen-2-ylhexanoylamino)butanoic acid
CID 119221489
2-(1-methylpyrazol-4-yl)-2-(4-thiophen-2-ylbutanoylamino)acetic acid
CID 115288173
N-(2-chloro-1-phenylethyl)-4-thiophen-2-ylbutanamide
CID 114300037
(2R)-2-phenyl-2-(2-thiophen-2-ylethylcarbamoylamino)acetic acid
CID 61189678
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
5-thiophen-2-ylpentanehydrazide
CID 70194284
(2R)-2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61194297
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid?
The IUPAC name of (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid (CID 119367978) is (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid.
What is the SMILES notation for (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid?
The canonical SMILES for (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid is O=C(CCCCCc1cccs1)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid?
The InChIKey is CQIFFKHOGJOXBE-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO3S/c20-16(12-6-2-5-10-15-11-7-13-23-15)19-17(18(21)22)14-8-3-1-4-9-14/h1,3-4,7-9,11,13,17H,2,5-6,10,12H2,(H,19,20)(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid?
(2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid has a molecular weight of 331.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-(6-thiophen-2-ylhexanoylamino)acetic acid is sourced from PubChem (CID 119367978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).