(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid

C12H14N2O2 — CID 96783337

IUPAC(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1cccc2[nH]cc([C@@H](N)CC(=O)O)c12
InChIInChI=1S/C12H14N2O2/c1-7-3-2-4-10-12(7)8(6-14-10)9(13)5-11(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyJYVBTFFBVCOEPO-VIFPVBQESA-N
MW218.26 g/mol
LogP1.95
Rot. Bonds3

About (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid

(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 96783337) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
PubChem CID96783337
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1cccc2[nH]cc([C@@H](N)CC(=O)O)c12
InChIInChI=1S/C12H14N2O2/c1-7-3-2-4-10-12(7)8(6-14-10)9(13)5-11(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyJYVBTFFBVCOEPO-VIFPVBQESA-N
XLogP1.95
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(4-methyl-1H-indol-3-yl)acetic acid
CID 82396670
(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944842
(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944821
1-(4-methyl-1H-indol-3-yl)ethanamine
CID 82598720
ethyl 2,3-dihydroxy-3-(4-methyl-1H-indol-3-yl)propanoate
CID 171867517
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
4-methyl-3-propan-2-yl-1H-indole
CID 123915873
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
(3R)-3-amino-3-(4-methyl-1H-pyrrol-3-yl)propanoic acid
CID 130676194
(3R)-3-(4-methoxyphenyl)-3-[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 67358426

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid (CID 96783337) is (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid is Cc1cccc2[nH]cc([C@@H](N)CC(=O)O)c12.
What is the InChIKey of (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is JYVBTFFBVCOEPO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-3-2-4-10-12(7)8(6-14-10)9(13)5-11(15)16/h2-4,6,9,14H,5,13H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid?
(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 96783337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).