5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid

C17H21N3O5 — CID 85064207

IUPAC5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-18-13(16(22)23)6-7-15(21)20-14(17(24)25)8-10-9-19-12-5-3-2-4-11(10)12/h2-5,9,13-14,18-19H,6-8H2,1H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyNMAIQUGHHDKLNO-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.73
Rot. Bonds9

About 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid

5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid (PubChem CID 85064207) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
PubChem CID85064207
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-18-13(16(22)23)6-7-15(21)20-14(17(24)25)8-10-9-19-12-5-3-2-4-11(10)12/h2-5,9,13-14,18-19H,6-8H2,1H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyNMAIQUGHHDKLNO-UHFFFAOYSA-N
XLogP0.73
TPSA131.52 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
(2S)-2-[[(4S)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141210612
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid (CID 85064207) is 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid is CNC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid?
The InChIKey is NMAIQUGHHDKLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-18-13(16(22)23)6-7-15(21)20-14(17(24)25)8-10-9-19-12-5-3-2-4-11(10)12/h2-5,9,13-14,18-19H,6-8H2,1H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid?
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.73, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 85064207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).