(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid

C11H18ClNO5S — CID 140979676

IUPAC(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid
SMILESCC(=O)[C@@](CS)(C(=O)O)N(CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18ClNO5S/c1-7(14)11(5-19,8(15)16)13(6-12)9(17)18-10(2,3)4/h19H,5-6H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyWMTXXQJYHOUXNP-NSHDSACASA-N
MW311.79 g/mol
LogP1.76
Rot. Bonds5

About (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid

(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid (PubChem CID 140979676) has the molecular formula C11H18ClNO5S and a molecular weight of 311.79 g/mol. Its IUPAC name is (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid
PubChem CID140979676
Molecular FormulaC11H18ClNO5S
Molecular Weight311.79 g/mol
Exact Mass311.06
IUPAC Name(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid
SMILESCC(=O)[C@@](CS)(C(=O)O)N(CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18ClNO5S/c1-7(14)11(5-19,8(15)16)13(6-12)9(17)18-10(2,3)4/h19H,5-6H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyWMTXXQJYHOUXNP-NSHDSACASA-N
XLogP1.76
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid
CID 140987966
(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 141159334
2-[2-isocyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoic acid
CID 59334004
tert-butyl N-tert-butyl-N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 102402689
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
CID 86714540
tert-butyl N-(3-amino-2,3-dimethylbutan-2-yl)-N-ethylcarbamate
CID 134314514
tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214
tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
CID 57014425
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
CID 87596753
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid?
The IUPAC name of (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid (CID 140979676) is (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid.
What is the SMILES notation for (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid?
The canonical SMILES for (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid is CC(=O)[C@@](CS)(C(=O)O)N(CCl)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid?
The InChIKey is WMTXXQJYHOUXNP-NSHDSACASA-N. The full InChI is InChI=1S/C11H18ClNO5S/c1-7(14)11(5-19,8(15)16)13(6-12)9(17)18-10(2,3)4/h19H,5-6H2,1-4H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid?
(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid has a molecular weight of 311.79 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid is sourced from PubChem (CID 140979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).