2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid

C16H18N2O5 — CID 157337156

IUPAC2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid
SMILESCOC(=O)NCC(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H18N2O5/c1-23-16(22)18-9-12(19)7-10(15(20)21)6-11-8-17-14-5-3-2-4-13(11)14/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyJFXKQMVRBIRXBV-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.73
Rot. Bonds7

About 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid

2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid (PubChem CID 157337156) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid
PubChem CID157337156
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid
SMILESCOC(=O)NCC(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H18N2O5/c1-23-16(22)18-9-12(19)7-10(15(20)21)6-11-8-17-14-5-3-2-4-13(11)14/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyJFXKQMVRBIRXBV-UHFFFAOYSA-N
XLogP1.73
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-indol-3-ylmethyl)-5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 159311517
3-(1H-indol-3-yl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]propanoic acid
CID 23179336
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905
methyl N-[(1S)-1-(benzylcarbamoylamino)-2-(1H-indol-3-yl)ethyl]carbamate
CID 44612848

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid (CID 157337156) is 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid is COC(=O)NCC(=O)CC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid?
The InChIKey is JFXKQMVRBIRXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-23-16(22)18-9-12(19)7-10(15(20)21)6-11-8-17-14-5-3-2-4-13(11)14/h2-5,8,10,17H,6-7,9H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid?
2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-5-(methoxycarbonylamino)-4-oxopentanoic acid is sourced from PubChem (CID 157337156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).