(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C9H13N2O4- — CID 7019872

IUPAC(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)[O-]
InChIInChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/p-1/t6-/m0/s1
InChIKeyIVKMLPKBZQTAMQ-LURJTMIESA-M
MW213.21 g/mol
LogP-0.46
Rot. Bonds3

About (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7019872) has the molecular formula C9H13N2O4- and a molecular weight of 213.21 g/mol. Its IUPAC name is (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7019872
Molecular FormulaC9H13N2O4-
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)[O-]
InChIInChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/p-1/t6-/m0/s1
InChIKeyIVKMLPKBZQTAMQ-LURJTMIESA-M
XLogP-0.46
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015749
(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 34175460
tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-[(2S)-3-cyano-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 135032048
disodium;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102136496
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7019872) is (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)[O-].
What is the InChIKey of (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is IVKMLPKBZQTAMQ-LURJTMIESA-M. The full InChI is InChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/p-1/t6-/m0/s1.
What are the key properties of (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 213.21 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7019872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).