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

C21H25N5O2 — CID 118506138

IUPAC(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cccc(CN)c2)c1)c1nn[nH]n1
InChIInChI=1S/C21H25N5O2/c1-2-5-18(21(27)28)19(20-23-25-26-24-20)12-14-6-3-8-16(10-14)17-9-4-7-15(11-17)13-22/h3-4,6-11,18-19H,2,5,12-13,22H2,1H3,(H,27,28)(H,23,24,25,26)/t18-,19-/m0/s1
InChIKeyNGQJCQPLYOEALG-OALUTQOASA-N
MW379.46 g/mol
LogP3.15
Rot. Bonds9

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

(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506138) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506138
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cccc(CN)c2)c1)c1nn[nH]n1
InChIInChI=1S/C21H25N5O2/c1-2-5-18(21(27)28)19(20-23-25-26-24-20)12-14-6-3-8-16(10-14)17-9-4-7-15(11-17)13-22/h3-4,6-11,18-19H,2,5,12-13,22H2,1H3,(H,27,28)(H,23,24,25,26)/t18-,19-/m0/s1
InChIKeyNGQJCQPLYOEALG-OALUTQOASA-N
XLogP3.15
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-pyridin-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123990328
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(2S)-2-[(1S)-2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506037
2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123520308
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506636
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(2S)-2-[(1S)-2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506561
2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123854860
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
6-hydroxy-2-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123390760
(2S)-2-[2-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129264649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506138) is (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cccc(-c2cccc(CN)c2)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is NGQJCQPLYOEALG-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N5O2/c1-2-5-18(21(27)28)19(20-23-25-26-24-20)12-14-6-3-8-16(10-14)17-9-4-7-15(11-17)13-22/h3-4,6-11,18-19H,2,5,12-13,22H2,1H3,(H,27,28)(H,23,24,25,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).