(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C9H15NO5S — CID 57061099

IUPAC(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N(CC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-5(4-16)8(13)10(3-7(11)12)6(2)9(14)15/h5-6,16H,3-4H2,1-2H3,(H,11,12)(H,14,15)/t5-,6+/m1/s1
InChIKeyXMQWMSDGIUPJSY-RITPCOANSA-N
MW249.29 g/mol
LogP-0.06
Rot. Bonds6

About (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 57061099) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID57061099
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N(CC(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-5(4-16)8(13)10(3-7(11)12)6(2)9(14)15/h5-6,16H,3-4H2,1-2H3,(H,11,12)(H,14,15)/t5-,6+/m1/s1
InChIKeyXMQWMSDGIUPJSY-RITPCOANSA-N
XLogP-0.06
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]acetic acid
CID 54499347
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-propylamino]propanoic acid
CID 18609315
2-[(2-methyl-3-methylsulfanylpropanoyl)-propan-2-ylamino]acetic acid
CID 119198355
2-[(3-methoxy-2-methylpropanoyl)-propan-2-ylamino]acetic acid
CID 119198254
2-[[2-methyl-3-(methylamino)propanoyl]-propan-2-ylamino]acetic acid
CID 79201889
2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propanoic acid
CID 122536186
2-[(N-methylanilino)-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
CID 88705272
5-[carboxymethyl(3-ethylpentan-2-yl)amino]-2,4-dimethyl-5-oxopentanoic acid
CID 54281101
2-[cycloheptyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid;N-cyclohexylcyclohexanamine
CID 54580807
3-[4-[carboxymethyl-(2-methyl-3-sulfanylpropanoyl)amino]phenyl]propanoic acid
CID 57223269
2-[butan-2-yl-[3-(ethylamino)-2-methylpropanoyl]amino]acetic acid
CID 62838561
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 57061099) is (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N(CC(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is XMQWMSDGIUPJSY-RITPCOANSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-5(4-16)8(13)10(3-7(11)12)6(2)9(14)15/h5-6,16H,3-4H2,1-2H3,(H,11,12)(H,14,15)/t5-,6+/m1/s1.
What are the key properties of (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 249.29 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carboxymethyl-[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 57061099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).