(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid

C19H26N2O6 — CID 7070103

IUPAC(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2cc(OC)c(OC)c(OC)c2n1C)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-7-10(2)14(19(23)24)20-18(22)12-8-11-9-13(25-4)16(26-5)17(27-6)15(11)21(12)3/h8-10,14H,7H2,1-6H3,(H,20,22)(H,23,24)/t10-,14+/m1/s1
InChIKeyUDRWYDBGUWGHQO-YGRLFVJLSA-N
MW378.43 g/mol
LogP2.43
Rot. Bonds8

About (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid

(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid (PubChem CID 7070103) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
PubChem CID7070103
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)c1cc2cc(OC)c(OC)c(OC)c2n1C)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-7-10(2)14(19(23)24)20-18(22)12-8-11-9-13(25-4)16(26-5)17(27-6)15(11)21(12)3/h8-10,14H,7H2,1-6H3,(H,20,22)(H,23,24)/t10-,14+/m1/s1
InChIKeyUDRWYDBGUWGHQO-YGRLFVJLSA-N
XLogP2.43
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]butanoate
CID 7070047
5,6,7-trimethoxy-1-methylindole-2-carbonyl chloride
CID 10802949
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
5,6,7-trimethoxy-1-methyl-N-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 45369804
5,6,7-trimethoxy-1-methyl-N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]indole-2-carboxamide
CID 96565032
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1-methylindole-2-carboxamide
CID 42535642
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 7070161
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid (CID 7070103) is (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid is CC[C@@H](C)[C@H](NC(=O)c1cc2cc(OC)c(OC)c(OC)c2n1C)C(=O)O.
What is the InChIKey of (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid?
The InChIKey is UDRWYDBGUWGHQO-YGRLFVJLSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-7-10(2)14(19(23)24)20-18(22)12-8-11-9-13(25-4)16(26-5)17(27-6)15(11)21(12)3/h8-10,14H,7H2,1-6H3,(H,20,22)(H,23,24)/t10-,14+/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid?
(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 7070103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).