(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C12H21NO4 — CID 95897964

IUPAC(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=C(C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)12(6,7-9(14)15)13-10(16)17-11(3,4)5/h1,7H2,2-6H3,(H,13,16)(H,14,15)/t12-/m0/s1
InChIKeyYSTBFGGYTUKLBA-LBPRGKRZSA-N
MW243.30 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 95897964) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID95897964
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=C(C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(2)12(6,7-9(14)15)13-10(16)17-11(3,4)5/h1,7H2,2-6H3,(H,13,16)(H,14,15)/t12-/m0/s1
InChIKeyYSTBFGGYTUKLBA-LBPRGKRZSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 174941723
(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
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
tert-butyl N-[2-methyl-3-(methylaminomethyl)but-3-en-2-yl]carbamate
CID 88590232
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141352735
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 95897964) is (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=C(C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is YSTBFGGYTUKLBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)12(6,7-9(14)15)13-10(16)17-11(3,4)5/h1,7H2,2-6H3,(H,13,16)(H,14,15)/t12-/m0/s1.
What are the key properties of (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 95897964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).