(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid

C11H21NO4S2 — CID 88817374

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid
SMILESCC(C)SN(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O
InChIInChI=1S/C11H21NO4S2/c1-7(2)18-12(8(6-17)9(13)14)10(15)16-11(3,4)5/h7-8,17H,6H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyWJYUUKYQTKMWSH-QMMMGPOBSA-N
MW295.43 g/mol
LogP2.66
Rot. Bonds5

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid (PubChem CID 88817374) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid
PubChem CID88817374
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid
SMILESCC(C)SN(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O
InChIInChI=1S/C11H21NO4S2/c1-7(2)18-12(8(6-17)9(13)14)10(15)16-11(3,4)5/h7-8,17H,6H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyWJYUUKYQTKMWSH-QMMMGPOBSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
CID 87596753
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175023707
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
CID 87312522
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid (CID 88817374) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid is CC(C)SN(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid?
The InChIKey is WJYUUKYQTKMWSH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-7(2)18-12(8(6-17)9(13)14)10(15)16-11(3,4)5/h7-8,17H,6H2,1-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid has a molecular weight of 295.43 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88817374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).