methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate

C15H19N5O3S — CID 94645364

IUPACmethyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CCSc1nnnn1C)c1ccccc1
InChIInChI=1S/C15H19N5O3S/c1-20-15(17-18-19-20)24-9-8-13(21)16-12(10-14(22)23-2)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,21)/t12-/m0/s1
InChIKeyNBNHDQVRNHKBRC-LBPRGKRZSA-N
MW349.42 g/mol
LogP1.11
Rot. Bonds8

About methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate

methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate (PubChem CID 94645364) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate
PubChem CID94645364
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Namemethyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CCSc1nnnn1C)c1ccccc1
InChIInChI=1S/C15H19N5O3S/c1-20-15(17-18-19-20)24-9-8-13(21)16-12(10-14(22)23-2)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,21)/t12-/m0/s1
InChIKeyNBNHDQVRNHKBRC-LBPRGKRZSA-N
XLogP1.11
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-methyltetrazol-5-yl)sulfanyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 42930160
3-(1-methyltetrazol-5-yl)sulfanyl-N-[(2R)-2-phenylbutyl]propanamide
CID 94645213
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
N-[4-(4-methoxyphenyl)butan-2-yl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51095217
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate (CID 94645364) is methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate is COC(=O)C[C@H](NC(=O)CCSc1nnnn1C)c1ccccc1.
What is the InChIKey of methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate?
The InChIKey is NBNHDQVRNHKBRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-20-15(17-18-19-20)24-9-8-13(21)16-12(10-14(22)23-2)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,16,21)/t12-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate?
methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate has a molecular weight of 349.42 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 94645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).