5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C16H19N3O4 — CID 166842954

IUPAC5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC(=O)O
InChIInChI=1S/C16H19N3O4/c17-16(23)13(19-14(20)6-3-7-15(21)22)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,18H,3,6-8H2,(H2,17,23)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyOVUJRKPABJRNDO-ZDUSSCGKSA-N
MW317.35 g/mol
LogP0.94
Rot. Bonds8

About 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 166842954) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID166842954
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC(=O)O
InChIInChI=1S/C16H19N3O4/c17-16(23)13(19-14(20)6-3-7-15(21)22)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,18H,3,6-8H2,(H2,17,23)(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyOVUJRKPABJRNDO-ZDUSSCGKSA-N
XLogP0.94
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
(2S)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 46882333
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 90681152
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 11629105
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
CID 46865226
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide
CID 162652666
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexadecanamide
CID 162644074

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 166842954) is 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OVUJRKPABJRNDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-16(23)13(19-14(20)6-3-7-15(21)22)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,18H,3,6-8H2,(H2,17,23)(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 317.35 g/mol, XLogP of 0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 166842954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).