(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid

C9H17NO3 — CID 30030430

IUPAC(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
SMILESCC[C@H](NC[C@H]1CCCO1)C(=O)O
InChIInChI=1S/C9H17NO3/c1-2-8(9(11)12)10-6-7-4-3-5-13-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyVMTSSXIRXWSENI-SFYZADRCSA-N
MW187.24 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid

(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid (PubChem CID 30030430) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
PubChem CID30030430
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
SMILESCC[C@H](NC[C@H]1CCCO1)C(=O)O
InChIInChI=1S/C9H17NO3/c1-2-8(9(11)12)10-6-7-4-3-5-13-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyVMTSSXIRXWSENI-SFYZADRCSA-N
XLogP0.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191777
2-(oxan-2-ylmethylamino)hexanoic acid
CID 103243520
2-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]pentanoic acid
CID 43631760
(2R)-4-(4-ethylanilino)-4-oxo-2-[[(2S)-oxolan-2-yl]methylamino]butanoic acid
CID 7166006
N'-hydroxy-2-(oxan-2-ylmethylamino)butanimidamide
CID 77030636
2-(oxolan-2-ylmethylamino)heptanamide
CID 61006217
(2S)-2-(oxolan-2-ylmethylamino)butan-1-ol
CID 104980595
(2R)-4-(2-ethylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 7166018
(2R)-4-(4-methylanilino)-4-oxo-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid
CID 830003
2-[2-(oxolan-2-ylmethoxy)propanoylamino]butanoic acid
CID 119224066
2-(4-methylphenyl)-2-(oxolan-2-ylmethylamino)acetic acid
CID 54889959
2-(oxan-2-ylmethylamino)-N-pentan-3-ylpropanamide
CID 55014476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
The IUPAC name of (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid (CID 30030430) is (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid is CC[C@H](NC[C@H]1CCCO1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
The InChIKey is VMTSSXIRXWSENI-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-8(9(11)12)10-6-7-4-3-5-13-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid?
(2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-oxolan-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 30030430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).