(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid

C22H29N3O2 — CID 135138866

IUPAC(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
SMILESCc1c([C@@H](c2ccc3c(c2)CCC3)C(C)(C)C(=O)O)ccc(N(C)N)c1N
InChIInChI=1S/C22H29N3O2/c1-13-17(10-11-18(20(13)23)25(4)24)19(22(2,3)21(26)27)16-9-8-14-6-5-7-15(14)12-16/h8-12,19H,5-7,23-24H2,1-4H3,(H,26,27)/t19-/m1/s1
InChIKeyQEKIIXSKKNSDJU-LJQANCHMSA-N
MW367.49 g/mol
LogP3.62
Rot. Bonds5

About (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid

(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid (PubChem CID 135138866) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
PubChem CID135138866
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
SMILESCc1c([C@@H](c2ccc3c(c2)CCC3)C(C)(C)C(=O)O)ccc(N(C)N)c1N
InChIInChI=1S/C22H29N3O2/c1-13-17(10-11-18(20(13)23)25(4)24)19(22(2,3)21(26)27)16-9-8-14-6-5-7-15(14)12-16/h8-12,19H,5-7,23-24H2,1-4H3,(H,26,27)/t19-/m1/s1
InChIKeyQEKIIXSKKNSDJU-LJQANCHMSA-N
XLogP3.62
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Amino-4-[amino(ethyl)amino]-2-methylphenyl]-2-methyl-3-[4-methyl-3-[[7-(trifluoromethyl)-1,3,4,5-tetrahydro-1,2-benzodiazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142112
3-[4-[Amino(ethyl)amino]-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoic acid
CID 135142261
3-[3-Amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-(3-ethyl-4-methylphenyl)-2-methylpropanoic acid
CID 155179032
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid
CID 134601371
Methyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 134601590
Methyl 3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135136748
Methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 135136749
methyl 3-(3-chloro-2,3-dihydro-1H-inden-5-yl)-3-(1,4-dimethyl-2,3-dihydrobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135136804
methyl (3S)-3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
CID 135138423
3-[3-Amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[[4-(cyclopropylmethyl)-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135138768
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-(3-ethyl-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 135138769
methyl 3-[3-diazenyl-2-methyl-4-(methylamino)phenyl]-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoate
CID 135138770

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid (CID 135138866) is (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid is Cc1c([C@@H](c2ccc3c(c2)CCC3)C(C)(C)C(=O)O)ccc(N(C)N)c1N.
What is the InChIKey of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
The InChIKey is QEKIIXSKKNSDJU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-13-17(10-11-18(20(13)23)25(4)24)19(22(2,3)21(26)27)16-9-8-14-6-5-7-15(14)12-16/h8-12,19H,5-7,23-24H2,1-4H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid?
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid has a molecular weight of 367.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135138866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).