(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C10H16N2O4 — CID 10966249

IUPAC(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(C#N)CC(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(2,3)16-8(15)12-10(4,6-11)5-7(13)14/h5H2,1-4H3,(H,12,15)(H,13,14)/t10-/m1/s1
InChIKeyMOGXADKACXJULR-SNVBAGLBSA-N
MW228.25 g/mol
LogP1.27
Rot. Bonds3

About (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 10966249) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID10966249
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C)(C#N)CC(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(2,3)16-8(15)12-10(4,6-11)5-7(13)14/h5H2,1-4H3,(H,12,15)(H,13,14)/t10-/m1/s1
InChIKeyMOGXADKACXJULR-SNVBAGLBSA-N
XLogP1.27
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 95897964
tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 174941723
tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
CID 90052280
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid
CID 173227029
ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 10966249) is (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@](C)(C#N)CC(=O)O.
What is the InChIKey of (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is MOGXADKACXJULR-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-9(2,3)16-8(15)12-10(4,6-11)5-7(13)14/h5H2,1-4H3,(H,12,15)(H,13,14)/t10-/m1/s1.
What are the key properties of (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 228.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 10966249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).