(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid

C16H19N3O5 — CID 67457863

IUPAC(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
SMILESN[C@H](Cc1c(C(=O)[C@H](N)CCC(=O)O)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-10(5-6-13(20)21)15(22)14-9(7-11(18)16(23)24)8-3-1-2-4-12(8)19-14/h1-4,10-11,19H,5-7,17-18H2,(H,20,21)(H,23,24)/t10-,11-/m1/s1
InChIKeyZLJRUGQYYQEVJB-GHMZBOCLSA-N
MW333.34 g/mol
LogP0.50
Rot. Bonds8

About (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid

(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid (PubChem CID 67457863) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
PubChem CID67457863
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
SMILESN[C@H](Cc1c(C(=O)[C@H](N)CCC(=O)O)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H19N3O5/c17-10(5-6-13(20)21)15(22)14-9(7-11(18)16(23)24)8-3-1-2-4-12(8)19-14/h1-4,10-11,19H,5-7,17-18H2,(H,20,21)(H,23,24)/t10-,11-/m1/s1
InChIKeyZLJRUGQYYQEVJB-GHMZBOCLSA-N
XLogP0.50
TPSA159.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
CID 11448669
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
(2S)-2-aminopentanedioic acid;benzene
CID 161035359
2-amino-3-(9H-carbazol-3-yl)propanoic acid
CID 67140438
(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 138734505
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
CID 11639205
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 175567301

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid (CID 67457863) is (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid is N[C@H](Cc1c(C(=O)[C@H](N)CCC(=O)O)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid?
The InChIKey is ZLJRUGQYYQEVJB-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19N3O5/c17-10(5-6-13(20)21)15(22)14-9(7-11(18)16(23)24)8-3-1-2-4-12(8)19-14/h1-4,10-11,19H,5-7,17-18H2,(H,20,21)(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid?
(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.50, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 67457863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).