(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid

C24H29N5O3 — CID 11626241

IUPAC(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
SMILESCCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C24H29N5O3/c1-4-5-10-21(30)29-23(26-27-28-29)20-9-7-6-8-19(20)18-13-11-17(12-14-18)15-25-22(16(2)3)24(31)32/h6-9,11-14,16,22,25H,4-5,10,15H2,1-3H3,(H,31,32)/t22-/m0/s1
InChIKeyGDSUITFDSXSSHD-QFIPXVFZSA-N
MW435.53 g/mol
LogP4.04
Rot. Bonds10

About (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid

(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid (PubChem CID 11626241) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
PubChem CID11626241
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
SMILESCCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C24H29N5O3/c1-4-5-10-21(30)29-23(26-27-28-29)20-9-7-6-8-19(20)18-13-11-17(12-14-18)15-25-22(16(2)3)24(31)32/h6-9,11-14,16,22,25H,4-5,10,15H2,1-3H3,(H,31,32)/t22-/m0/s1
InChIKeyGDSUITFDSXSSHD-QFIPXVFZSA-N
XLogP4.04
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid (CID 11626241) is (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid is CCCCC(=O)n1nnnc1-c1ccccc1-c1ccc(CN[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The InChIKey is GDSUITFDSXSSHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29-23(26-27-28-29)20-9-7-6-8-19(20)18-13-11-17(12-14-18)15-25-22(16(2)3)24(31)32/h6-9,11-14,16,22,25H,4-5,10,15H2,1-3H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid has a molecular weight of 435.53 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[2-(1-pentanoyltetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 11626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).