(2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid

C20H26N6O3 — CID 118505982

IUPAC(2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(NCc2ccc(O)cc2)nc1)C1=NNNN1
InChIInChI=1S/C20H26N6O3/c1-2-3-16(20(28)29)17(19-23-25-26-24-19)10-14-6-9-18(22-12-14)21-11-13-4-7-15(27)8-5-13/h4-9,12,16-17,25-27H,2-3,10-11H2,1H3,(H,21,22)(H,23,24)(H,28,29)/t16-,17-/m0/s1
InChIKeyIPBAQTTVQUPWBY-IRXDYDNUSA-N
MW398.47 g/mol
LogP1.98
Rot. Bonds10

About (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid

(2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid (PubChem CID 118505982) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid
PubChem CID118505982
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name(2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(NCc2ccc(O)cc2)nc1)C1=NNNN1
InChIInChI=1S/C20H26N6O3/c1-2-3-16(20(28)29)17(19-23-25-26-24-19)10-14-6-9-18(22-12-14)21-11-13-4-7-15(27)8-5-13/h4-9,12,16-17,25-27H,2-3,10-11H2,1H3,(H,21,22)(H,23,24)(H,28,29)/t16-,17-/m0/s1
InChIKeyIPBAQTTVQUPWBY-IRXDYDNUSA-N
XLogP1.98
TPSA130.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid (CID 118505982) is (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(NCc2ccc(O)cc2)nc1)C1=NNNN1.
What is the InChIKey of (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid?
The InChIKey is IPBAQTTVQUPWBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-2-3-16(20(28)29)17(19-23-25-26-24-19)10-14-6-9-18(22-12-14)21-11-13-4-7-15(27)8-5-13/h4-9,12,16-17,25-27H,2-3,10-11H2,1H3,(H,21,22)(H,23,24)(H,28,29)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid?
(2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid has a molecular weight of 398.47 g/mol, XLogP of 1.98, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-(2,3-dihydro-1H-tetrazol-5-yl)-2-[6-[(4-hydroxyphenyl)methylamino]-3-pyridinyl]ethyl]pentanoic acid is sourced from PubChem (CID 118505982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).