(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

C23H24N4O4 — CID 51519559

IUPAC(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H24N4O4/c28-21(27-10-9-15-5-1-2-6-16(15)14-27)13-25-23(31)26-20(22(29)30)11-17-12-24-19-8-4-3-7-18(17)19/h1-8,12,20,24H,9-11,13-14H2,(H,29,30)(H2,25,26,31)/t20-/m0/s1
InChIKeyMSLKESFZVMNMLL-FQEVSTJZSA-N
MW420.47 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 51519559) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID51519559
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H24N4O4/c28-21(27-10-9-15-5-1-2-6-16(15)14-27)13-25-23(31)26-20(22(29)30)11-17-12-24-19-8-4-3-7-18(17)19/h1-8,12,20,24H,9-11,13-14H2,(H,29,30)(H2,25,26,31)/t20-/m0/s1
InChIKeyMSLKESFZVMNMLL-FQEVSTJZSA-N
XLogP2.05
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 45331843
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 110286554
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 75098577
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-(1H-indol-3-yl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]propanoic acid
CID 4640387
(2S)-3-(1H-indol-3-yl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]propanoic acid
CID 679214
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
(2R)-3-(1H-indol-3-yl)-2-(3-phenoxypropylcarbamoylamino)propanoic acid
CID 51519605
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 51519559) is (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(NCC(=O)N1CCc2ccccc2C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is MSLKESFZVMNMLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O4/c28-21(27-10-9-15-5-1-2-6-16(15)14-27)13-25-23(31)26-20(22(29)30)11-17-12-24-19-8-4-3-7-18(17)19/h1-8,12,20,24H,9-11,13-14H2,(H,29,30)(H2,25,26,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 420.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 51519559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).