(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

C13H22N2O7S — CID 175964949

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)CS)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O7S/c1-13(2,3)22-12(21)15(10(18)7(14)6-23)8(11(19)20)4-5-9(16)17/h7-8,23H,4-6,14H2,1-3H3,(H,16,17)(H,19,20)/t7-,8-/m0/s1
InChIKeyJABCVFKFLUSVHA-YUMQZZPRSA-N
MW350.39 g/mol
LogP0.33
Rot. Bonds7

About (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid

(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (PubChem CID 175964949) has the molecular formula C13H22N2O7S and a molecular weight of 350.39 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
PubChem CID175964949
Molecular FormulaC13H22N2O7S
Molecular Weight350.39 g/mol
Exact Mass350.11
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
SMILESCC(C)(C)OC(=O)N(C(=O)[C@@H](N)CS)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O7S/c1-13(2,3)22-12(21)15(10(18)7(14)6-23)8(11(19)20)4-5-9(16)17/h7-8,23H,4-6,14H2,1-3H3,(H,16,17)(H,19,20)/t7-,8-/m0/s1
InChIKeyJABCVFKFLUSVHA-YUMQZZPRSA-N
XLogP0.33
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid (CID 175964949) is (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is CC(C)(C)OC(=O)N(C(=O)[C@@H](N)CS)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
The InChIKey is JABCVFKFLUSVHA-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H22N2O7S/c1-13(2,3)22-12(21)15(10(18)7(14)6-23)8(11(19)20)4-5-9(16)17/h7-8,23H,4-6,14H2,1-3H3,(H,16,17)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid?
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid has a molecular weight of 350.39 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid is sourced from PubChem (CID 175964949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).