(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid

C12H18N2O4 — CID 173227029

IUPAC(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(C=CCC#N)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-12(4,9(15)16)7-5-6-8-13/h5,7H,6H2,1-4H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyLAXVTBWGJMIOAY-LBPRGKRZSA-N
MW254.29 g/mol
LogP1.82
Rot. Bonds4

About (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid

(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid (PubChem CID 173227029) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid.

Molecular Properties

Compound Name(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid
PubChem CID173227029
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(C=CCC#N)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-12(4,9(15)16)7-5-6-8-13/h5,7H,6H2,1-4H3,(H,14,17)(H,15,16)/t12-/m0/s1
InChIKeyLAXVTBWGJMIOAY-LBPRGKRZSA-N
XLogP1.82
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
CID 59898097
tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
CID 59898094
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
CID 170800686
tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067
tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
CID 59460326
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141352735
tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
CID 90052280

Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid?
The IUPAC name of (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid (CID 173227029) is (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid.
What is the SMILES notation for (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid?
The canonical SMILES for (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid is CC(C)(C)OC(=O)N[C@@](C)(C=CCC#N)C(=O)O.
What is the InChIKey of (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid?
The InChIKey is LAXVTBWGJMIOAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-11(2,3)18-10(17)14-12(4,9(15)16)7-5-6-8-13/h5,7H,6H2,1-4H3,(H,14,17)(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid?
(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid is sourced from PubChem (CID 173227029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).