(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid

C16H24N2O5S — CID 69323834

IUPAC(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-3-5-13(6-4-2)24(22,23)11-14(16(20)21)18-15(19)12-7-9-17-10-8-12/h7-10,13-14H,3-6,11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyFKVSUSTVXQIBHU-CQSZACIVSA-N
MW356.44 g/mol
LogP1.65
Rot. Bonds10

About (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid

(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid (PubChem CID 69323834) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
PubChem CID69323834
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)O
InChIInChI=1S/C16H24N2O5S/c1-3-5-13(6-4-2)24(22,23)11-14(16(20)21)18-15(19)12-7-9-17-10-8-12/h7-10,13-14H,3-6,11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyFKVSUSTVXQIBHU-CQSZACIVSA-N
XLogP1.65
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-heptan-4-ylsulfonyl-2-(1H-indole-6-carbonylamino)propanoic acid;hydrochloride
CID 69320690
4-methyl-2-(pyridine-4-carbonylamino)pentanoic acid
CID 16777118
(2S)-2-[(2-chloroacetyl)amino]-3-heptan-4-ylsulfonylpropanoic acid
CID 87782762
N-pentan-3-ylpyridine-4-carboxamide
CID 137320352
2-(1-pyridin-4-ylethylamino)pentanoic acid
CID 65055511
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
(2R)-2-[(4-hydroxybenzoyl)amino]pentanoic acid
CID 107563370
(2R)-2-[[4-(aminomethyl)benzoyl]amino]pentanoic acid
CID 113342255
N-[1-[3-[(3-ethylphenyl)methylamino]propylamino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
CID 142191748
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69322853

Frequently Asked Questions

What is the IUPAC name of (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid (CID 69323834) is (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1ccncc1)C(=O)O.
What is the InChIKey of (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid?
The InChIKey is FKVSUSTVXQIBHU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-3-5-13(6-4-2)24(22,23)11-14(16(20)21)18-15(19)12-7-9-17-10-8-12/h7-10,13-14H,3-6,11H2,1-2H3,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid?
(2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid has a molecular weight of 356.44 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-heptan-4-ylsulfonyl-2-(pyridine-4-carbonylamino)propanoic acid is sourced from PubChem (CID 69323834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).