(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C19H24N6O2 — CID 155519845

IUPAC(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1nnnn1C1CCCCC1
InChIInChI=1S/C19H24N6O2/c26-19(27)17(10-13-11-20-16-9-5-4-8-15(13)16)21-12-18-22-23-24-25(18)14-6-2-1-3-7-14/h4-5,8-9,11,14,17,20-21H,1-3,6-7,10,12H2,(H,26,27)/t17-/m0/s1
InChIKeyFCRQFNXLKOONTK-KRWDZBQOSA-N
MW368.44 g/mol
LogP2.45
Rot. Bonds7

About (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155519845) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155519845
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1nnnn1C1CCCCC1
InChIInChI=1S/C19H24N6O2/c26-19(27)17(10-13-11-20-16-9-5-4-8-15(13)16)21-12-18-22-23-24-25(18)14-6-2-1-3-7-14/h4-5,8-9,11,14,17,20-21H,1-3,6-7,10,12H2,(H,26,27)/t17-/m0/s1
InChIKeyFCRQFNXLKOONTK-KRWDZBQOSA-N
XLogP2.45
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 155519845) is (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1nnnn1C1CCCCC1.
What is the InChIKey of (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FCRQFNXLKOONTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N6O2/c26-19(27)17(10-13-11-20-16-9-5-4-8-15(13)16)21-12-18-22-23-24-25(18)14-6-2-1-3-7-14/h4-5,8-9,11,14,17,20-21H,1-3,6-7,10,12H2,(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 368.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyclohexyltetrazol-5-yl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155519845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).