(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid

C18H23N3O6 — CID 7070161

IUPAC(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
SMILESCOc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)n2C
InChIInChI=1S/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)12-8-11-13(26-4)6-7-14(27-5)15(11)21(12)3/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t9-,10-/m0/s1
InChIKeyNYSBNFUXZYUNIH-UWVGGRQHSA-N
MW377.40 g/mol
LogP0.90
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid (PubChem CID 7070161) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
PubChem CID7070161
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid
SMILESCOc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)n2C
InChIInChI=1S/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)12-8-11-13(26-4)6-7-14(27-5)15(11)21(12)3/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t9-,10-/m0/s1
InChIKeyNYSBNFUXZYUNIH-UWVGGRQHSA-N
XLogP0.90
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

1-[2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 4868605
methyl 4,7-dimethoxy-1-methylindole-2-carboxylate
CID 4777665
4,7-dimethoxy-1-methylindole-2-carboxylate
CID 6953965
2-[2-[(4,6-dimethoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4839806
7-methoxy-1,4-dimethylindole-2-carboxylic acid
CID 83486446
methyl 7-methoxy-1,4-dimethylindole-2-carboxylate
CID 132843169
4,7-dimethoxy-1-methyl-N-[(1S)-2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]indole-2-carboxamide
CID 29130881
2-[(4-hydroxy-8-methoxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 67388041
(2S)-2-[(4-hydroxy-1-methylindole-2-carbonyl)amino]propanoic acid
CID 110835775
(2S,3R)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindole-2-carbonyl)amino]pentanoic acid
CID 7070103
1-(7-methoxy-1,4-dimethylindol-2-yl)ethanone
CID 82372628
(2S)-2-[(4,7-dimethoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 51342241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid (CID 7070161) is (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid is COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)n2C.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid?
The InChIKey is NYSBNFUXZYUNIH-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)12-8-11-13(26-4)6-7-14(27-5)15(11)21(12)3/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4,7-dimethoxy-1-methylindole-2-carbonyl)amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 7070161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).