(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid

C12H23NO4 — CID 87373336

IUPAC(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid
SMILESCCCC(CN[C@@H](CC)C(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-6-9(8(3)11(14)15)7-13-10(5-2)12(16)17/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9?,10+/m1/s1
InChIKeyJODZMOAFIWVYHG-FIBVVXLUSA-N
MW245.32 g/mol
LogP1.58
Rot. Bonds9

About (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid

(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid (PubChem CID 87373336) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid
PubChem CID87373336
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid
SMILESCCCC(CN[C@@H](CC)C(=O)O)[C@@H](C)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-6-9(8(3)11(14)15)7-13-10(5-2)12(16)17/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9?,10+/m1/s1
InChIKeyJODZMOAFIWVYHG-FIBVVXLUSA-N
XLogP1.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]methyl]-2-methylhexanoic acid
CID 87372781
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
(2S)-3-(aminomethyl)-2-methylhexanoic acid
CID 54232273
2-[(4-hydroxy-2-methylbutyl)amino]pentanoic acid
CID 83041748
2-[(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 64667124
2-[(2-oxohexan-3-ylamino)methyl]butanoic acid
CID 87947082
2-(2-ethoxyicosylamino)butanoic acid
CID 88683624
2-[(3-amino-2-hydroxy-3-oxopropyl)amino]pentanoic acid
CID 106174583
2-[(5-hydroxy-4-methylpentyl)amino]butanoic acid
CID 106158405
2-(2-ethoxyethylamino)butanoic acid
CID 64668941
(2R)-2-(methylamino)pentanoic acid
CID 15677248
2-(ethylamino)-5-oxo-5-(propylamino)pentanoic acid
CID 123367492

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid?
The IUPAC name of (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid (CID 87373336) is (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid.
What is the SMILES notation for (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid?
The canonical SMILES for (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid is CCCC(CN[C@@H](CC)C(=O)O)[C@@H](C)C(=O)O.
What is the InChIKey of (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid?
The InChIKey is JODZMOAFIWVYHG-FIBVVXLUSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-6-9(8(3)11(14)15)7-13-10(5-2)12(16)17/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)/t8-,9?,10+/m1/s1.
What are the key properties of (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid?
(2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[[(1S)-1-carboxypropyl]amino]methyl]-2-methylhexanoic acid is sourced from PubChem (CID 87373336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).