(2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

C14H19NO4S — CID 22868727

IUPAC(2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESCC(c1ccc(O)cc1)C(CS)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-8(10-3-5-11(16)6-4-10)12(7-20)13(17)15-9(2)14(18)19/h3-6,8-9,12,16,20H,7H2,1-2H3,(H,15,17)(H,18,19)/t8?,9-,12?/m0/s1
InChIKeyKPZPUOSDRSOFQN-XEVUQIKYSA-N
MW297.38 g/mol
LogP1.63
Rot. Bonds6

About (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid

(2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (PubChem CID 22868727) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
PubChem CID22868727
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
SMILESCC(c1ccc(O)cc1)C(CS)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-8(10-3-5-11(16)6-4-10)12(7-20)13(17)15-9(2)14(18)19/h3-6,8-9,12,16,20H,7H2,1-2H3,(H,15,17)(H,18,19)/t8?,9-,12?/m0/s1
InChIKeyKPZPUOSDRSOFQN-XEVUQIKYSA-N
XLogP1.63
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoic acid
CID 54019285
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18239805
benzyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(4-hydroxyphenyl)butanoyl]amino]propanoate
CID 54412918
2-[1-(4-hydroxyphenyl)propylamino]propanoic acid
CID 61499813
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 19950021
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18257635
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 22701741
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
(2S)-2-[[(2S,3S)-2-(2-adamantylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid
CID 67629832
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 15931055
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18258434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid (CID 22868727) is (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is CC(c1ccc(O)cc1)C(CS)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
The InChIKey is KPZPUOSDRSOFQN-XEVUQIKYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-8(10-3-5-11(16)6-4-10)12(7-20)13(17)15-9(2)14(18)19/h3-6,8-9,12,16,20H,7H2,1-2H3,(H,15,17)(H,18,19)/t8?,9-,12?/m0/s1.
What are the key properties of (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid?
(2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-hydroxyphenyl)-2-(sulfanylmethyl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 22868727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).