(2S)-2-(7-sulfanylheptanoylamino)butanoic acid

C11H21NO3S — CID 155171272

IUPAC(2S)-2-(7-sulfanylheptanoylamino)butanoic acid
SMILESCC[C@H](NC(=O)CCCCCCS)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-2-9(11(14)15)12-10(13)7-5-3-4-6-8-16/h9,16H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyAXNVDXMHKWLNCZ-VIFPVBQESA-N
MW247.36 g/mol
LogP1.85
Rot. Bonds9

About (2S)-2-(7-sulfanylheptanoylamino)butanoic acid

(2S)-2-(7-sulfanylheptanoylamino)butanoic acid (PubChem CID 155171272) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (2S)-2-(7-sulfanylheptanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(7-sulfanylheptanoylamino)butanoic acid
PubChem CID155171272
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(2S)-2-(7-sulfanylheptanoylamino)butanoic acid
SMILESCC[C@H](NC(=O)CCCCCCS)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-2-9(11(14)15)12-10(13)7-5-3-4-6-8-16/h9,16H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1
InChIKeyAXNVDXMHKWLNCZ-VIFPVBQESA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]butanoic acid
CID 119223676
2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161586
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
2-(5-aminohexanoylamino)butanoic acid
CID 82851641
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-sulfanylheptanoylamino)butanoic acid?
The IUPAC name of (2S)-2-(7-sulfanylheptanoylamino)butanoic acid (CID 155171272) is (2S)-2-(7-sulfanylheptanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(7-sulfanylheptanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-(7-sulfanylheptanoylamino)butanoic acid is CC[C@H](NC(=O)CCCCCCS)C(=O)O.
What is the InChIKey of (2S)-2-(7-sulfanylheptanoylamino)butanoic acid?
The InChIKey is AXNVDXMHKWLNCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO3S/c1-2-9(11(14)15)12-10(13)7-5-3-4-6-8-16/h9,16H,2-8H2,1H3,(H,12,13)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(7-sulfanylheptanoylamino)butanoic acid?
(2S)-2-(7-sulfanylheptanoylamino)butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-sulfanylheptanoylamino)butanoic acid is sourced from PubChem (CID 155171272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).