(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid

C17H21NO3S — CID 7065356

IUPAC(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1cccs1
InChIInChI=1S/C17H21NO3S/c19-15(13-2-1-3-22-13)18-14(16(20)21)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,14H,4-9H2,(H,18,19)(H,20,21)/t10?,11?,12?,14-,17?/m1/s1
InChIKeyYLIATHIMWAKTQI-HSVOFOGUSA-N
MW319.43 g/mol
LogP3.15
Rot. Bonds4

About (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid

(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid (PubChem CID 7065356) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
PubChem CID7065356
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1cccs1
InChIInChI=1S/C17H21NO3S/c19-15(13-2-1-3-22-13)18-14(16(20)21)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,14H,4-9H2,(H,18,19)(H,20,21)/t10?,11?,12?,14-,17?/m1/s1
InChIKeyYLIATHIMWAKTQI-HSVOFOGUSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid
CID 7123972
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
CID 2834333
(2R)-2-(1-adamantyl)-2-[(2,2-diphenylacetyl)amino]acetic acid
CID 7090694
N-[(1S)-2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxo-1-phenylethyl]thiophene-2-carboxamide
CID 31057394
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
1-(1-adamantyl)-1-(thiophene-2-carbonylamino)urea
CID 22305828
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
(2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoic acid
CID 54554377
N-(2-adamantyl)thiophene-2-carboxamide
CID 875243
N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 41152356
N-[1-(1-adamantyl)ethylideneamino]thiophene-2-carboxamide
CID 3983394
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid?
The IUPAC name of (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid (CID 7065356) is (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid is O=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1cccs1.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid?
The InChIKey is YLIATHIMWAKTQI-HSVOFOGUSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-15(13-2-1-3-22-13)18-14(16(20)21)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,14H,4-9H2,(H,18,19)(H,20,21)/t10?,11?,12?,14-,17?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid?
(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid has a molecular weight of 319.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid is sourced from PubChem (CID 7065356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).