(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid

C13H23NO5 — CID 34178705

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCOCC1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(8-11(15)16)9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyAUWJFVZVUBWQPT-JTQLQIEISA-N
MW273.33 g/mol
LogP1.78
Rot. Bonds4

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid (PubChem CID 34178705) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
PubChem CID34178705
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCOCC1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(8-11(15)16)9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyAUWJFVZVUBWQPT-JTQLQIEISA-N
XLogP1.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid with MolForge

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Related Compounds

(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 164726182
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
tert-butyl N-[2-cyclopropyl-2-(oxan-4-ylmethylamino)ethyl]carbamate
CID 103745471
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid (CID 34178705) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCOCC1.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid?
The InChIKey is AUWJFVZVUBWQPT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(8-11(15)16)9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 34178705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).