2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid

C31H52N4O8 — CID 175134636

IUPAC2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid
SMILESCC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(Nc1ccc2ccccc2c1)C(=O)O.CNC(CC(C)C)C(=O)O
InChIInChI=1S/C13H13NO2.C7H15NO2.C6H13NO2.C5H11NO2/c1-9(13(15)16)14-12-7-6-10-4-2-3-5-11(10)8-12;1-5(2)4-6(8-3)7(9)10;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h2-9,14H,1H3,(H,15,16);5-6,8H,4H2,1-3H3,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)
InChIKeyXJMGHINVPPUKAC-UHFFFAOYSA-N
MW608.78 g/mol
LogP3.93
Rot. Bonds12

About 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid

2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid (PubChem CID 175134636) has the molecular formula C31H52N4O8 and a molecular weight of 608.78 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid
PubChem CID175134636
Molecular FormulaC31H52N4O8
Molecular Weight608.78 g/mol
Exact Mass608.38
IUPAC Name2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid
SMILESCC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(Nc1ccc2ccccc2c1)C(=O)O.CNC(CC(C)C)C(=O)O
InChIInChI=1S/C13H13NO2.C7H15NO2.C6H13NO2.C5H11NO2/c1-9(13(15)16)14-12-7-6-10-4-2-3-5-11(10)8-12;1-5(2)4-6(8-3)7(9)10;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h2-9,14H,1H3,(H,15,16);5-6,8H,4H2,1-3H3,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8)
InChIKeyXJMGHINVPPUKAC-UHFFFAOYSA-N
XLogP3.93
TPSA225.30 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 53.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-methyl-N-naphthalen-2-ylpentanamide chloride
CID 5351894
(2S)-2-(methylamino)-3-(naphthalen-2-ylamino)propanoic acid
CID 167305081
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2S)-2,4-dimethyl-N-naphthalen-2-ylpentanamide
CID 58642005
(2S)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174375050
N-(2,6-dimethylheptan-4-yl)naphthalen-2-amine
CID 43680210
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 67055229
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
N-(3-methylbutyl)-2-(naphthalen-2-ylamino)propanamide
CID 43420253
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
2-(naphthalen-2-ylamino)-N-prop-2-ynylpropanamide
CID 43420257

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid?
The IUPAC name of 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid (CID 175134636) is 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid?
The canonical SMILES for 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid is CC(C)C(N)C(=O)O.CC(C)CC(N)C(=O)O.CC(Nc1ccc2ccccc2c1)C(=O)O.CNC(CC(C)C)C(=O)O.
What is the InChIKey of 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid?
The InChIKey is XJMGHINVPPUKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.C7H15NO2.C6H13NO2.C5H11NO2/c1-9(13(15)16)14-12-7-6-10-4-2-3-5-11(10)8-12;1-5(2)4-6(8-3)7(9)10;1-4(2)3-5(7)6(8)9;1-3(2)4(6)5(7)8/h2-9,14H,1H3,(H,15,16);5-6,8H,4H2,1-3H3,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);3-4H,6H2,1-2H3,(H,7,8).
What are the key properties of 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid?
2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid has a molecular weight of 608.78 g/mol, XLogP of 3.93, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;4-methyl-2-(methylamino)pentanoic acid;2-(naphthalen-2-ylamino)propanoic acid is sourced from PubChem (CID 175134636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).