3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C15H18N4O4S — CID 103821039

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCn1cnnc1CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N4O4S/c1-19-10-16-18-13(19)9-24-8-12(14(20)21)17-15(22)23-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,22)(H,20,21)
InChIKeyPXPQKSZISQNLAN-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.43
Rot. Bonds8

About 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 103821039) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID103821039
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCn1cnnc1CSCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N4O4S/c1-19-10-16-18-13(19)9-24-8-12(14(20)21)17-15(22)23-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,22)(H,20,21)
InChIKeyPXPQKSZISQNLAN-UHFFFAOYSA-N
XLogP1.43
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-methyltetrazol-5-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107043239
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]butanoic acid
CID 103821043
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
3-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104930590
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
2-(benzenecarbonothioylsulfanyl)acetic acid;(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 87534404
3-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235909
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 103821039) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid is Cn1cnnc1CSCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PXPQKSZISQNLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-19-10-16-18-13(19)9-24-8-12(14(20)21)17-15(22)23-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 350.40 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103821039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).