methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate

C17H19NO3S2 — CID 9344511

IUPACmethyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO3S2/c1-21-16(20)9-11-22-12-15(19)18-17(14-8-5-10-23-14)13-6-3-2-4-7-13/h2-8,10,17H,9,11-12H2,1H3,(H,18,19)/t17-/m0/s1
InChIKeyYOJWKRYNSAZYIR-KRWDZBQOSA-N
MW349.48 g/mol
LogP3.25
Rot. Bonds8

About methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate

methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate (PubChem CID 9344511) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
PubChem CID9344511
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Namemethyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C17H19NO3S2/c1-21-16(20)9-11-22-12-15(19)18-17(14-8-5-10-23-14)13-6-3-2-4-7-13/h2-8,10,17H,9,11-12H2,1H3,(H,18,19)/t17-/m0/s1
InChIKeyYOJWKRYNSAZYIR-KRWDZBQOSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344493
2-benzylsulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9290006
ethyl 2-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylacetate
CID 9286941
methyl 3-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]sulfanylpropanoate
CID 9344503
4-phenylsulfanyl-N-[phenyl(thiophen-2-yl)methyl]butanamide
CID 24683529
2-(2-methoxyethylamino)-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 78912542
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552
3-(4-methoxyphenyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 8854024
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913
ethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 13090015

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate (CID 9344511) is methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate?
The InChIKey is YOJWKRYNSAZYIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-21-16(20)9-11-22-12-15(19)18-17(14-8-5-10-23-14)13-6-3-2-4-7-13/h2-8,10,17H,9,11-12H2,1H3,(H,18,19)/t17-/m0/s1.
What are the key properties of methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate?
methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate has a molecular weight of 349.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate is sourced from PubChem (CID 9344511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).