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

C12H22N2O6S — CID 175033628

IUPAC(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCOCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-12(2,3)20-11(18)14-7(5-19-4)9(15)13-8(6-21)10(16)17/h7-8,21H,5-6H2,1-4H3,(H,13,15)(H,14,18)(H,16,17)/t7?,8-/m0/s1
InChIKeyHCASGWZXQJGUGH-MQWKRIRWSA-N
MW322.38 g/mol
LogP0.03
Rot. Bonds7

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

(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175033628) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID175033628
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCOCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C12H22N2O6S/c1-12(2,3)20-11(18)14-7(5-19-4)9(15)13-8(6-21)10(16)17/h7-8,21H,5-6H2,1-4H3,(H,13,15)(H,14,18)(H,16,17)/t7?,8-/m0/s1
InChIKeyHCASGWZXQJGUGH-MQWKRIRWSA-N
XLogP0.03
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 131737339
3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 90040908
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 87494634
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 175033628) is (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid is COCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is HCASGWZXQJGUGH-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-12(2,3)20-11(18)14-7(5-19-4)9(15)13-8(6-21)10(16)17/h7-8,21H,5-6H2,1-4H3,(H,13,15)(H,14,18)(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 322.38 g/mol, XLogP of 0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175033628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).