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

C12H22N2O5S — CID 175023707

IUPAC(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CS)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-7(13-11(18)19-12(2,3)4)9(15)14(5)8(6-20)10(16)17/h7-8,20H,6H2,1-5H3,(H,13,18)(H,16,17)/t7?,8-/m0/s1
InChIKeyMTFNEPQSEGKXSP-MQWKRIRWSA-N
MW306.38 g/mol
LogP0.74
Rot. Bonds5

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

(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175023707) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID175023707
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CS)C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-7(13-11(18)19-12(2,3)4)9(15)14(5)8(6-20)10(16)17/h7-8,20H,6H2,1-5H3,(H,13,18)(H,16,17)/t7?,8-/m0/s1
InChIKeyMTFNEPQSEGKXSP-MQWKRIRWSA-N
XLogP0.74
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 14824170
tert-butyl N-[(2S)-1-[[(2S)-butan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 95174235
tert-butyl N-[1-[methyl(pentan-3-yl)amino]-1-oxopropan-2-yl]carbamate
CID 71936586
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2R)-1-[ethyl(hydroxy)amino]-1-oxopropan-2-yl]carbamate
CID 89421028
tert-butyl N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 130272618
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
tert-butyl N-[(2R)-3-methyl-1-sulfanylbutan-2-yl]carbamate
CID 87477260
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 175023707) is (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid is CC(NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is MTFNEPQSEGKXSP-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-7(13-11(18)19-12(2,3)4)9(15)14(5)8(6-20)10(16)17/h7-8,20H,6H2,1-5H3,(H,13,18)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 306.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175023707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).