(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid

C16H21NO4S — CID 67588453

IUPAC(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
SMILESCCCCCC#Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4S/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)22(20,21)17-13(2)16(18)19/h9-13,17H,3-6H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyHDXSHODZOYQXKJ-ZDUSSCGKSA-N
MW323.41 g/mol
LogP2.37
Rot. Bonds7

About (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid

(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid (PubChem CID 67588453) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
PubChem CID67588453
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
SMILESCCCCCC#Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H21NO4S/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)22(20,21)17-13(2)16(18)19/h9-13,17H,3-6H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyHDXSHODZOYQXKJ-ZDUSSCGKSA-N
XLogP2.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[[4-(6-(18F)fluorohex-1-ynyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10992236
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(2S)-2-[[4-(4-hydroxysulfanylphenyl)phenyl]sulfonylamino]propanoic acid
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(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
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(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
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[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
2-[(4-acetamidophenyl)sulfonylamino]propanoic acid
CID 3393223
(2R)-2-[(4-formylphenyl)sulfonylamino]propanoic acid
CID 89012126
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
(2R)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]propanoic acid
CID 42254919
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CID 51715390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid (CID 67588453) is (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid is CCCCCC#Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid?
The InChIKey is HDXSHODZOYQXKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-4-5-6-7-8-14-9-11-15(12-10-14)22(20,21)17-13(2)16(18)19/h9-13,17H,3-6H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid?
(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 67588453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).