(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid

C21H21N3O6 — CID 50906517

IUPAC(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](C(=O)O)N(C)C(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1
InChIInChI=1S/C21H21N3O6/c1-11(25)18-19-13(12-6-4-5-7-14(12)22-19)10-15(23-18)20(27)24(2)16(21(28)29)8-9-17(26)30-3/h4-7,10,16,22H,8-9H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyUCASVLUQIKPWRX-INIZCTEOSA-N
MW411.41 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 50906517) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID50906517
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](C(=O)O)N(C)C(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1
InChIInChI=1S/C21H21N3O6/c1-11(25)18-19-13(12-6-4-5-7-14(12)22-19)10-15(23-18)20(27)24(2)16(21(28)29)8-9-17(26)30-3/h4-7,10,16,22H,8-9H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyUCASVLUQIKPWRX-INIZCTEOSA-N
XLogP2.40
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid (CID 50906517) is (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](C(=O)O)N(C)C(=O)c1cc2c([nH]c3ccccc32)c(C(C)=O)n1.
What is the InChIKey of (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is UCASVLUQIKPWRX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-11(25)18-19-13(12-6-4-5-7-14(12)22-19)10-15(23-18)20(27)24(2)16(21(28)29)8-9-17(26)30-3/h4-7,10,16,22H,8-9H2,1-3H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 411.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)-methylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 50906517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).