2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid

C18H25NO5S — CID 88771555

IUPAC2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
SMILESCC(CSC(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO5S/c1-12(15(20)21)11-25-16(22)13(2)19(14-9-7-6-8-10-14)17(23)24-18(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyOYMNCTKYYISOKT-ABLWVSNPSA-N
MW367.47 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid

2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid (PubChem CID 88771555) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
PubChem CID88771555
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid
SMILESCC(CSC(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H25NO5S/c1-12(15(20)21)11-25-16(22)13(2)19(14-9-7-6-8-10-14)17(23)24-18(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyOYMNCTKYYISOKT-ABLWVSNPSA-N
XLogP3.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 24820151
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoic acid
CID 23450228
(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 140655247
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
S-prop-2-enyl 2-(N-acetylanilino)propanethioate
CID 88698684
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
methyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylanilino]propanoate
CID 141179475
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid (CID 88771555) is 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid is CC(CSC(=O)[C@H](C)N(C(=O)OC(C)(C)C)c1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid?
The InChIKey is OYMNCTKYYISOKT-ABLWVSNPSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-12(15(20)21)11-25-16(22)13(2)19(14-9-7-6-8-10-14)17(23)24-18(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,20,21)/t12?,13-/m0/s1.
What are the key properties of 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid?
2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid has a molecular weight of 367.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 88771555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).