(2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid

C12H23NO4 — CID 40539218

IUPAC(2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](N[C@H]1OCCC[C@]1(C)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,11+,12+/m1/s1
InChIKeyUDEMKTGNWLXRHX-USWWRNFRSA-N
MW245.32 g/mol
LogP0.96
Rot. Bonds5

About (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid

(2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 40539218) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid
PubChem CID40539218
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](N[C@H]1OCCC[C@]1(C)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,11+,12+/m1/s1
InChIKeyUDEMKTGNWLXRHX-USWWRNFRSA-N
XLogP0.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-methylpentanoic acid
CID 64864300
(2R)-4-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]pentanoic acid
CID 42255835
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
(2S)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 78956516
4-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]pentanoic acid
CID 106662419
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
(2S)-4-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 104866649
2-(2,6-dioxaspiro[4.5]decan-9-ylamino)-4-methylpentanoic acid
CID 79894126
4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
CID 65162090
4-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoic acid
CID 4037281
2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-4-methylpentanoic acid
CID 64853101
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 107175022

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid (CID 40539218) is (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](N[C@H]1OCCC[C@]1(C)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is UDEMKTGNWLXRHX-USWWRNFRSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,11+,12+/m1/s1.
What are the key properties of (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3S)-3-hydroxy-3-methyloxan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 40539218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).