2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid

C20H34N2O4 — CID 174942726

IUPAC2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)O.CCCCCNC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO2.C6H13NO2/c1-2-3-7-10-15-13(14(16)17)11-12-8-5-4-6-9-12;1-4(2)3-5(7)6(8)9/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,16,17);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyGDRSEHKROCFULV-UHFFFAOYSA-N
MW366.50 g/mol
LogP2.91
Rot. Bonds11

About 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid

2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid (PubChem CID 174942726) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid
PubChem CID174942726
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Name2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)O.CCCCCNC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H21NO2.C6H13NO2/c1-2-3-7-10-15-13(14(16)17)11-12-8-5-4-6-9-12;1-4(2)3-5(7)6(8)9/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,16,17);4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyGDRSEHKROCFULV-UHFFFAOYSA-N
XLogP2.91
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18299631
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 118551231
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
CID 174963682
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-amino-N-decyl-3-phenylpropanamide
CID 122423651

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid (CID 174942726) is 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid is CC(C)CC(N)C(=O)O.CCCCCNC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid?
The InChIKey is GDRSEHKROCFULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C6H13NO2/c1-2-3-7-10-15-13(14(16)17)11-12-8-5-4-6-9-12;1-4(2)3-5(7)6(8)9/h4-6,8-9,13,15H,2-3,7,10-11H2,1H3,(H,16,17);4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid?
2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid has a molecular weight of 366.50 g/mol, XLogP of 2.91, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;2-(pentylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 174942726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).