(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid

C14H18N2O2 — CID 140944842

IUPAC(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
SMILESCC[C@@H](c1c[nH]c2cccc(C)c12)[C@H](N)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-3-9(13(15)14(17)18)10-7-16-11-6-4-5-8(2)12(10)11/h4-7,9,13,16H,3,15H2,1-2H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyVEMOUQWLFUPVMM-ZANVPECISA-N
MW246.31 g/mol
LogP2.38
Rot. Bonds4

About (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid

(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid (PubChem CID 140944842) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
PubChem CID140944842
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
SMILESCC[C@@H](c1c[nH]c2cccc(C)c12)[C@H](N)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-3-9(13(15)14(17)18)10-7-16-11-6-4-5-8(2)12(10)11/h4-7,9,13,16H,3,15H2,1-2H3,(H,17,18)/t9-,13-/m0/s1
InChIKeyVEMOUQWLFUPVMM-ZANVPECISA-N
XLogP2.38
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid
CID 140944821
2-amino-2-(4-methyl-1H-indol-3-yl)acetic acid
CID 82396670
2-amino-3-(7-methyl-1H-indol-3-yl)pentanoic acid
CID 135375085
(3S)-3-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid
CID 96783337
(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)hexanoic acid
CID 140944841
ethyl 2,3-dihydroxy-3-(4-methyl-1H-indol-3-yl)propanoate
CID 171867517
1-(4-methyl-1H-indol-3-yl)ethanamine
CID 82598720
2-amino-3-(7-methyl-1H-indol-3-yl)hexanoic acid
CID 135374820
4-methyl-3-propan-2-yl-1H-indole
CID 123915873
(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
CID 174256823
3-hydroxy-2-[[3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
CID 67359460
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid (CID 140944842) is (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid is CC[C@@H](c1c[nH]c2cccc(C)c12)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid?
The InChIKey is VEMOUQWLFUPVMM-ZANVPECISA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-9(13(15)14(17)18)10-7-16-11-6-4-5-8(2)12(10)11/h4-7,9,13,16H,3,15H2,1-2H3,(H,17,18)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid?
(2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4-methyl-1H-indol-3-yl)pentanoic acid is sourced from PubChem (CID 140944842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).