(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid

C6H11NO2S — CID 87666603

IUPAC(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
SMILESC=CCN[C@H](CS)C(=O)O
InChIInChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/t5-/m1/s1
InChIKeyAMPHKYRLSOPVBX-RXMQYKEDSA-N
MW161.23 g/mol
LogP0.14
Rot. Bonds5

About (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid

(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid (PubChem CID 87666603) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
PubChem CID87666603
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
SMILESC=CCN[C@H](CS)C(=O)O
InChIInChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/t5-/m1/s1
InChIKeyAMPHKYRLSOPVBX-RXMQYKEDSA-N
XLogP0.14
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(ethenylamino)-3-sulfanylpropanoic acid
CID 87115082
4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653
(2R)-2-(2-oxoethylamino)-3-sulfanylpropanoic acid;2,2,2-trifluoroacetic acid
CID 175959780
6-amino-2-(prop-2-enylamino)hexanoic acid
CID 87168024
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
2-[(1-amino-2-oxo-2-prop-2-enoxyethyl)amino]-3-sulfanylpropanoic acid
CID 174837423
2-methylidene-3-(prop-2-enylamino)pentanoic acid
CID 88667334
(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
CID 141061512
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid (CID 87666603) is (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid is C=CCN[C@H](CS)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid?
The InChIKey is AMPHKYRLSOPVBX-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9)/t5-/m1/s1.
What are the key properties of (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid?
(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid has a molecular weight of 161.23 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 87666603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).