2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid

C33H47N3O7 — CID 21311185

IUPAC2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid
SMILESCC(C)CC(N)C(=O)O.CCCc1ccc(CC[C@H](N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H34N2O5.C6H13NO2/c1-2-7-19-11-13-20(14-12-19)15-16-24(27(33)34)28-23(26(31)32)10-5-6-17-29-18-21-8-3-4-9-22(21)25(29)30;1-4(2)3-5(7)6(8)9/h3-4,8-9,11-14,23-24,28H,2,5-7,10,15-18H2,1H3,(H,31,32)(H,33,34);4-5H,3,7H2,1-2H3,(H,8,9)/t23-,24+;/m1./s1
InChIKeyWRKVTZFMNYDDEM-ITNPDYSASA-N
MW597.75 g/mol
LogP4.34
Rot. Bonds17

About 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid

2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid (PubChem CID 21311185) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid
PubChem CID21311185
Molecular FormulaC33H47N3O7
Molecular Weight597.75 g/mol
Exact Mass597.34
IUPAC Name2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid
SMILESCC(C)CC(N)C(=O)O.CCCc1ccc(CC[C@H](N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H34N2O5.C6H13NO2/c1-2-7-19-11-13-20(14-12-19)15-16-24(27(33)34)28-23(26(31)32)10-5-6-17-29-18-21-8-3-4-9-22(21)25(29)30;1-4(2)3-5(7)6(8)9/h3-4,8-9,11-14,23-24,28H,2,5-7,10,15-18H2,1H3,(H,31,32)(H,33,34);4-5H,3,7H2,1-2H3,(H,8,9)/t23-,24+;/m1./s1
InChIKeyWRKVTZFMNYDDEM-ITNPDYSASA-N
XLogP4.34
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 70090921
2-nonyl-3H-isoindol-1-one
CID 132543397
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 120694664
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
CID 119224085
(2S)-2-amino-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-4-methylpentan-1-one
CID 119768955
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 59879552

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid?
The IUPAC name of 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid (CID 21311185) is 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid?
The canonical SMILES for 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid is CC(C)CC(N)C(=O)O.CCCc1ccc(CC[C@H](N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid?
The InChIKey is WRKVTZFMNYDDEM-ITNPDYSASA-N. The full InChI is InChI=1S/C27H34N2O5.C6H13NO2/c1-2-7-19-11-13-20(14-12-19)15-16-24(27(33)34)28-23(26(31)32)10-5-6-17-29-18-21-8-3-4-9-22(21)25(29)30;1-4(2)3-5(7)6(8)9/h3-4,8-9,11-14,23-24,28H,2,5-7,10,15-18H2,1H3,(H,31,32)(H,33,34);4-5H,3,7H2,1-2H3,(H,8,9)/t23-,24+;/m1./s1.
What are the key properties of 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid?
2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid has a molecular weight of 597.75 g/mol, XLogP of 4.34, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;(2R)-2-[[(1S)-1-carboxy-3-(4-propylphenyl)propyl]amino]-6-(3-oxo-1H-isoindol-2-yl)hexanoic acid is sourced from PubChem (CID 21311185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).