(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate

C16H18N3O5- — CID 6992139

IUPAC(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
SMILES[NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t11-,13+/m1/s1
InChIKeyCATMPQFFVNKDEY-YPMHNXCESA-M
MW332.34 g/mol
LogP-2.91
Rot. Bonds8

About (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate

(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate (PubChem CID 6992139) has the molecular formula C16H18N3O5- and a molecular weight of 332.34 g/mol. Its IUPAC name is (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
PubChem CID6992139
Molecular FormulaC16H18N3O5-
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
SMILES[NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t11-,13+/m1/s1
InChIKeyCATMPQFFVNKDEY-YPMHNXCESA-M
XLogP-2.91
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 5-2.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
(2S)-2-[[(4R)-5-amino-4-(deuterioamino)-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate;tert-butylazanium
CID 141211559
calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187481
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate?
The IUPAC name of (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate (CID 6992139) is (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate.
What is the SMILES notation for (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate?
The canonical SMILES for (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate is [NH3+][C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate?
The InChIKey is CATMPQFFVNKDEY-YPMHNXCESA-M. The full InChI is InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/p-1/t11-,13+/m1/s1.
What are the key properties of (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate?
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate has a molecular weight of 332.34 g/mol, XLogP of -2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 6992139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).