(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid

C14H30N2O5 — CID 87981029

IUPAC(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)O.CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H15NO3.C7H15NO2/c1-5(2)4-6(7(9)10)8(3)11;1-5(2)4-6(8-3)7(9)10/h5-6,11H,4H2,1-3H3,(H,9,10);5-6,8H,4H2,1-3H3,(H,9,10)/t2*6-/m00/s1
InChIKeyFHYXLYJNBUEVRA-HKGPVOKGSA-N
MW306.40 g/mol
LogP1.51
Rot. Bonds8

About (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid

(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid (PubChem CID 87981029) has the molecular formula C14H30N2O5 and a molecular weight of 306.40 g/mol. Its IUPAC name is (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
PubChem CID87981029
Molecular FormulaC14H30N2O5
Molecular Weight306.40 g/mol
Exact Mass306.22
IUPAC Name(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)O.CN[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C7H15NO3.C7H15NO2/c1-5(2)4-6(7(9)10)8(3)11;1-5(2)4-6(8-3)7(9)10/h5-6,11H,4H2,1-3H3,(H,9,10);5-6,8H,4H2,1-3H3,(H,9,10)/t2*6-/m00/s1
InChIKeyFHYXLYJNBUEVRA-HKGPVOKGSA-N
XLogP1.51
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
(2S)-2-(deuteriomethylamino)-4-methylpentanoic acid;hydrochloride
CID 156767748
(2S)-N,N',4-trimethyl-2-(methylamino)pentanehydrazide
CID 50994387
(2S)-N-formyl-N,4-dimethyl-2-(methylamino)pentanamide
CID 135143266
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
2-(chloroamino)-4-methylpentanoic acid;dihydroxy(oxo)phosphanium
CID 87321067
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
2-[methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
(2S)-2,4-dimethylpentanoic acid;2-(methylamino)-3-(N-methylanilino)propanoic acid
CID 142141703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid (CID 87981029) is (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)O.CN[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid?
The InChIKey is FHYXLYJNBUEVRA-HKGPVOKGSA-N. The full InChI is InChI=1S/C7H15NO3.C7H15NO2/c1-5(2)4-6(7(9)10)8(3)11;1-5(2)4-6(8-3)7(9)10/h5-6,11H,4H2,1-3H3,(H,9,10);5-6,8H,4H2,1-3H3,(H,9,10)/t2*6-/m00/s1.
What are the key properties of (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid?
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid has a molecular weight of 306.40 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 87981029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).