(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid

C14H18N2O3S — CID 104898970

IUPAC(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
SMILESO=C(O)[C@@H](NC(=O)N1CCCSCC1)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)12(11-5-2-1-3-6-11)15-14(19)16-7-4-9-20-10-8-16/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyXIKXGYBCBIPTIO-LBPRGKRZSA-N
MW294.38 g/mol
LogP1.96
Rot. Bonds3

About (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid

(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid (PubChem CID 104898970) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
PubChem CID104898970
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid
SMILESO=C(O)[C@@H](NC(=O)N1CCCSCC1)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c17-13(18)12(11-5-2-1-3-6-11)15-14(19)16-7-4-9-20-10-8-16/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyXIKXGYBCBIPTIO-LBPRGKRZSA-N
XLogP1.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
N-(1,2-diphenylethyl)-1,4-thiazepane-4-carboxamide
CID 87000158
(2R)-2-(2-chlorophenyl)-2-(thiomorpholine-4-carbonylamino)acetic acid
CID 107315934
methyl 2-phenyl-2-(pyrrolidine-1-carbonylamino)acetate
CID 79161746
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid
CID 104899061
2-[[2-oxo-3-(piperidine-1-carbonyl)imidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453115
(2R)-2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 106315869
2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]-2-phenylacetic acid
CID 114412005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid?
The IUPAC name of (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid (CID 104898970) is (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid is O=C(O)[C@@H](NC(=O)N1CCCSCC1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid?
The InChIKey is XIKXGYBCBIPTIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(18)12(11-5-2-1-3-6-11)15-14(19)16-7-4-9-20-10-8-16/h1-3,5-6,12H,4,7-10H2,(H,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid?
(2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid has a molecular weight of 294.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-(1,4-thiazepane-4-carbonylamino)acetic acid is sourced from PubChem (CID 104898970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).