(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C25H29N5O5S — CID 67708598

IUPAC(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H29N5O5S/c1-25(2,3)24(34)35-19-11-9-17(10-12-19)21-27-29-30(28-21)15-16-5-7-18(8-6-16)22(31)26-20(23(32)33)13-14-36-4/h5-12,20H,13-15H2,1-4H3,(H,26,31)(H,32,33)/t20-/m0/s1
InChIKeyTZJQTNPDQDFTPS-FQEVSTJZSA-N
MW511.60 g/mol
LogP3.28
Rot. Bonds10

About (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67708598) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID67708598
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC Name(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H29N5O5S/c1-25(2,3)24(34)35-19-11-9-17(10-12-19)21-27-29-30(28-21)15-16-5-7-18(8-6-16)22(31)26-20(23(32)33)13-14-36-4/h5-12,20H,13-15H2,1-4H3,(H,26,31)(H,32,33)/t20-/m0/s1
InChIKeyTZJQTNPDQDFTPS-FQEVSTJZSA-N
XLogP3.28
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'misc_aminoacid_A(1)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

[4-[2-[[4-(butan-2-ylamino)phenyl]methyl]tetrazol-5-yl]phenyl] 2,2-dimethylpropanoate
CID 19977006
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(4-acetylphenyl) (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 8764120
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 16553645
2-ethylsulfanyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24658106
N-[(Z)-(4-methylphenyl)methylideneamino]-4-[(5-phenyltetrazol-2-yl)methyl]benzamide
CID 7933033
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
CID 124752186
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
N'-(2-benzylsulfanylpropanoyl)-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 55792292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 67708598) is (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(Cn2nnc(-c3ccc(OC(=O)C(C)(C)C)cc3)n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is TZJQTNPDQDFTPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-25(2,3)24(34)35-19-11-9-17(10-12-19)21-27-29-30(28-21)15-16-5-7-18(8-6-16)22(31)26-20(23(32)33)13-14-36-4/h5-12,20H,13-15H2,1-4H3,(H,26,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 511.60 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[5-[4-(2,2-dimethylpropanoyloxy)phenyl]tetrazol-2-yl]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67708598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).