(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid

C9H17NO4S — CID 22879372

IUPAC(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10(4)6(5-15)7(11)12/h6,15H,5H2,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyJZENKSCTKSKVKM-LURJTMIESA-N
MW235.30 g/mol
LogP1.24
Rot. Bonds3

About (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22879372) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID22879372
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10(4)6(5-15)7(11)12/h6,15H,5H2,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyJZENKSCTKSKVKM-LURJTMIESA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(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
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2S)-4-bromo-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 174175672
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
CID 87596753
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
(2S,4S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 10467743
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid
CID 88817374
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
5-fluoro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 174175682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid (CID 22879372) is (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is JZENKSCTKSKVKM-LURJTMIESA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-8(13)10(4)6(5-15)7(11)12/h6,15H,5H2,1-4H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22879372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).