2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid

C12H21NO5 — CID 66894946

IUPAC2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
SMILESCCCCOC(=O)NC(CC1CCCO1)C(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-6-18-12(16)13-10(11(14)15)8-9-5-4-7-17-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyWSOMBUDGYJQBKF-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.53
Rot. Bonds7

About 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid

2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid (PubChem CID 66894946) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
PubChem CID66894946
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid
SMILESCCCCOC(=O)NC(CC1CCCO1)C(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-6-18-12(16)13-10(11(14)15)8-9-5-4-7-17-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyWSOMBUDGYJQBKF-UHFFFAOYSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-oxolan-2-yl]propanoic acid
CID 155819333
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219183
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-oxolan-2-yl]propanoic acid
CID 165445682
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219190
2-(butoxycarbonylamino)octanoic acid
CID 87548518
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
butyl 2-hydroxypropanoate;oxolan-2-ylmethanol
CID 135389284
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
2-[2-(oxolan-2-ylmethoxy)propanoylamino]butanoic acid
CID 119224066
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid (CID 66894946) is 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid is CCCCOC(=O)NC(CC1CCCO1)C(=O)O.
What is the InChIKey of 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid?
The InChIKey is WSOMBUDGYJQBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-6-18-12(16)13-10(11(14)15)8-9-5-4-7-17-9/h9-10H,2-8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid?
2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid has a molecular weight of 259.30 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 66894946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).