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

C20H30N6O3 — CID 118506245

IUPAC(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(NCCN2CCOCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O3/c1-2-3-17(20(27)28)18(19-22-24-25-23-19)14-15-4-6-16(7-5-15)21-8-9-26-10-12-29-13-11-26/h4-7,17-18,21H,2-3,8-14H2,1H3,(H,27,28)(H,22,23,24,25)/t17?,18-/m0/s1
InChIKeyNXAIYZPQTZRYKG-ZVAWYAOSSA-N
MW402.50 g/mol
LogP1.77
Rot. Bonds11

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

(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506245) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506245
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(NCCN2CCOCC2)cc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O3/c1-2-3-17(20(27)28)18(19-22-24-25-23-19)14-15-4-6-16(7-5-15)21-8-9-26-10-12-29-13-11-26/h4-7,17-18,21H,2-3,8-14H2,1H3,(H,27,28)(H,22,23,24,25)/t17?,18-/m0/s1
InChIKeyNXAIYZPQTZRYKG-ZVAWYAOSSA-N
XLogP1.77
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethoxymethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506307
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
(2S)-2-amino-3-[4-(2-morpholin-4-ylethylamino)phenyl]propanoic acid
CID 130323279
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
tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244
(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-ethyl-N-[4-(2-morpholin-4-ylethylamino)phenyl]butanamide
CID 112981413
2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123968755
2-[2-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123520308
2-[(1S)-2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118500055
(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506245) is (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(NCCN2CCOCC2)cc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is NXAIYZPQTZRYKG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-2-3-17(20(27)28)18(19-22-24-25-23-19)14-15-4-6-16(7-5-15)21-8-9-26-10-12-29-13-11-26/h4-7,17-18,21H,2-3,8-14H2,1H3,(H,27,28)(H,22,23,24,25)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[4-(2-morpholin-4-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 402.50 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 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-ylethylamino)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).