(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol

C24H30N4O3 — CID 159635316

IUPAC(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
SMILESCc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1.Cc1ccc2[nH]cc(C[C@@H](N)CO)c2c1
InChIInChI=1S/C12H14N2O2.C12H16N2O/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;1-8-2-3-12-11(4-8)9(6-14-12)5-10(13)7-15/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-4,6,10,14-15H,5,7,13H2,1H3/t2*10-/m11/s1
InChIKeyMPQWUBIWFFSHDE-IMUCLEIGSA-N
MW422.53 g/mol
LogP2.77
Rot. Bonds6

About (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol

(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol (PubChem CID 159635316) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
PubChem CID159635316
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
SMILESCc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1.Cc1ccc2[nH]cc(C[C@@H](N)CO)c2c1
InChIInChI=1S/C12H14N2O2.C12H16N2O/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;1-8-2-3-12-11(4-8)9(6-14-12)5-10(13)7-15/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-4,6,10,14-15H,5,7,13H2,1H3/t2*10-/m11/s1
InChIKeyMPQWUBIWFFSHDE-IMUCLEIGSA-N
XLogP2.77
TPSA141.15 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 66932814
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propan-1-ol
CID 121221172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol?
The IUPAC name of (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol (CID 159635316) is (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol?
The canonical SMILES for (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol is Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1.Cc1ccc2[nH]cc(C[C@@H](N)CO)c2c1.
What is the InChIKey of (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol?
The InChIKey is MPQWUBIWFFSHDE-IMUCLEIGSA-N. The full InChI is InChI=1S/C12H14N2O2.C12H16N2O/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16;1-8-2-3-12-11(4-8)9(6-14-12)5-10(13)7-15/h2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-4,6,10,14-15H,5,7,13H2,1H3/t2*10-/m11/s1.
What are the key properties of (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol?
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol has a molecular weight of 422.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 159635316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).