(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C19H30N6O2 — CID 118506037

IUPAC(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(N(C)CCN(C)C)c1)c1nn[nH]n1
InChIInChI=1S/C19H30N6O2/c1-5-7-16(19(26)27)17(18-20-22-23-21-18)13-14-8-6-9-15(12-14)25(4)11-10-24(2)3/h6,8-9,12,16-17H,5,7,10-11,13H2,1-4H3,(H,26,27)(H,20,21,22,23)/t16-,17-/m0/s1
InChIKeyGTEQBRBQWXSFNR-IRXDYDNUSA-N
MW374.49 g/mol
LogP2.02
Rot. Bonds11

About (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506037) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506037
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(N(C)CCN(C)C)c1)c1nn[nH]n1
InChIInChI=1S/C19H30N6O2/c1-5-7-16(19(26)27)17(18-20-22-23-21-18)13-14-8-6-9-15(12-14)25(4)11-10-24(2)3/h6,8-9,12,16-17H,5,7,10-11,13H2,1-4H3,(H,26,27)(H,20,21,22,23)/t16-,17-/m0/s1
InChIKeyGTEQBRBQWXSFNR-IRXDYDNUSA-N
XLogP2.02
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123520308
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
2-[2-(3-pyridin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123990328
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(2S)-2-[(1S)-2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506240
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
CID 118499889
2-[1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123691063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506037) is (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cccc(N(C)CCN(C)C)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is GTEQBRBQWXSFNR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-7-16(19(26)27)17(18-20-22-23-21-18)13-14-8-6-9-15(12-14)25(4)11-10-24(2)3/h6,8-9,12,16-17H,5,7,10-11,13H2,1-4H3,(H,26,27)(H,20,21,22,23)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 374.49 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).