(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C21H31N5O4 — CID 118506307

IUPAC(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(COCCN2CCOCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C21H31N5O4/c1-2-3-18(21(27)28)19(20-22-24-25-23-20)14-16-4-6-17(7-5-16)15-30-13-10-26-8-11-29-12-9-26/h4-7,18-19H,2-3,8-15H2,1H3,(H,27,28)(H,22,23,24,25)/t18-,19-/m0/s1
InChIKeyYBTAPSBWCMQVPY-OALUTQOASA-N
MW417.51 g/mol
LogP1.88
Rot. Bonds12

About (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506307) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506307
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(COCCN2CCOCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C21H31N5O4/c1-2-3-18(21(27)28)19(20-22-24-25-23-20)14-16-4-6-17(7-5-16)15-30-13-10-26-8-11-29-12-9-26/h4-7,18-19H,2-3,8-15H2,1H3,(H,27,28)(H,22,23,24,25)/t18-,19-/m0/s1
InChIKeyYBTAPSBWCMQVPY-OALUTQOASA-N
XLogP1.88
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506245
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244
2-[2-[4-[[5-[2-[2-[4-(1-aminopropan-2-ylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoyloxy]-1-propylpiperidin-3-yl]amino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123271322
2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123520308
(2S)-2-[(1S)-2-[4-[6-[4-(ethylamino)butan-2-yloxy]-2-pyridinyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957698
2-[(1S)-2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118500055
(5E)-2-ethyl-10-(morpholin-4-ylmethyl)-3-(2H-tetrazol-5-yl)dodeca-5,7,10-trienoic acid
CID 123845810
ethyl 2-amino-3-[4-(3-morpholin-4-ylpropoxy)phenyl]propanoate
CID 170886109
2-morpholin-4-ylethyl 2-ethylpentanoate
CID 144660148
(2S,3S)-2-propan-2-yl-4-[4-(1H-pyrazol-4-yl)phenyl]-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506018
2-ethoxycarbonyl-4-morpholin-4-ylbutanoic acid
CID 103973536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506307) is (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(COCCN2CCOCC2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is YBTAPSBWCMQVPY-OALUTQOASA-N. The full InChI is InChI=1S/C21H31N5O4/c1-2-3-18(21(27)28)19(20-22-24-25-23-20)14-16-4-6-17(7-5-16)15-30-13-10-26-8-11-29-12-9-26/h4-7,18-19H,2-3,8-15H2,1H3,(H,27,28)(H,22,23,24,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 417.51 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).