[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C20H20N4O4S — CID 8887599

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)[C@H](C)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-13-10-16(29-12-21)8-9-17(13)24-18(25)11-28-19(26)14(2)22-20(27)23-15-6-4-3-5-7-15/h3-10,14H,11H2,1-2H3,(H,24,25)(H2,22,23,27)/t14-/m0/s1
InChIKeySSFDSLKOCPXZAJ-AWEZNQCLSA-N
MW412.47 g/mol
LogP3.26
Rot. Bonds7

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887599) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887599
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)[C@H](C)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H20N4O4S/c1-13-10-16(29-12-21)8-9-17(13)24-18(25)11-28-19(26)14(2)22-20(27)23-15-6-4-3-5-7-15/h3-10,14H,11H2,1-2H3,(H,24,25)(H2,22,23,27)/t14-/m0/s1
InChIKeySSFDSLKOCPXZAJ-AWEZNQCLSA-N
XLogP3.26
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983972
[2-(3-acetamidoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887345
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887456
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887341
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[4-[[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylphenyl] thiocyanate
CID 7999955
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590404
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507692

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887599) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)[C@H](C)NC(=O)Nc1ccccc1.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is SSFDSLKOCPXZAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13-10-16(29-12-21)8-9-17(13)24-18(25)11-28-19(26)14(2)22-20(27)23-15-6-4-3-5-7-15/h3-10,14H,11H2,1-2H3,(H,24,25)(H2,22,23,27)/t14-/m0/s1.
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 412.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).