(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid

C19H22FNO3 — CID 7123972

IUPAC(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F
InChIInChI=1S/C19H22FNO3/c20-15-4-2-1-3-14(15)17(22)21-16(18(23)24)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13,16H,5-10H2,(H,21,22)(H,23,24)/t11?,12?,13?,16-,19?/m1/s1
InChIKeyFFPQXOPCLKOWFB-FVTZREDMSA-N
MW331.39 g/mol
LogP3.23
Rot. Bonds4

About (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid

(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid (PubChem CID 7123972) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid
PubChem CID7123972
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F
InChIInChI=1S/C19H22FNO3/c20-15-4-2-1-3-14(15)17(22)21-16(18(23)24)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13,16H,5-10H2,(H,21,22)(H,23,24)/t11?,12?,13?,16-,19?/m1/s1
InChIKeyFFPQXOPCLKOWFB-FVTZREDMSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-adamantyl)-2-benzamidoacetic acid
CID 2835966
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
CID 2834333
(2S)-2-(1-adamantyl)-2-(thiophene-2-carbonylamino)acetic acid
CID 7065356
(2R)-2-(1-adamantyl)-2-[(2,2-diphenylacetyl)amino]acetic acid
CID 7090694
2-[(2-fluorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 16778206
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
N-[(1R)-1-(1-adamantyl)ethyl]-2,4-difluorobenzamide
CID 7689217
N-[1-(1-adamantyl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide
CID 2882532
(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958
2-fluoro-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956041

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid?
The IUPAC name of (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid (CID 7123972) is (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid is O=C(N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2)c1ccccc1F.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid?
The InChIKey is FFPQXOPCLKOWFB-FVTZREDMSA-N. The full InChI is InChI=1S/C19H22FNO3/c20-15-4-2-1-3-14(15)17(22)21-16(18(23)24)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13,16H,5-10H2,(H,21,22)(H,23,24)/t11?,12?,13?,16-,19?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid?
(2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid has a molecular weight of 331.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-[(2-fluorobenzoyl)amino]acetic acid is sourced from PubChem (CID 7123972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).