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

C10H17NO4 — CID 10443257

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-5-7(6-8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKeyAQTGANYMYTZCKP-SSDOTTSWSA-N
MW215.25 g/mol
LogP1.54
Rot. Bonds4

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

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 10443257) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID10443257
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-5-7(6-8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKeyAQTGANYMYTZCKP-SSDOTTSWSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.54
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

ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
tert-butyl N-(5-methylsulfanylpent-1-en-3-yl)carbamate
CID 90058718
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(3S,5R)-5-hydroxyoct-1-en-3-yl]carbamate
CID 44605568
tert-butyl N-[(3R)-6-diazo-6-dimethoxyphosphoryl-5-oxohex-1-en-3-yl]carbamate
CID 101367731
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
tert-butyl N-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 10443257) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=C[C@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is AQTGANYMYTZCKP-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-7(6-8(12)13)11-9(14)15-10(2,3)4/h5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t7-/m1/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 10443257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).