ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate

C15H23N3O3S — CID 121231455

IUPACethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyKLKMGXVYFUKFBN-ZDUSSCGKSA-N
MW325.43 g/mol
LogP1.75
Rot. Bonds8

About ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 121231455) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
PubChem CID121231455
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nameethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyKLKMGXVYFUKFBN-ZDUSSCGKSA-N
XLogP1.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate (CID 121231455) is ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1.
What is the InChIKey of ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is KLKMGXVYFUKFBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-3-21-14(19)13(8-9-22-2)18-15(20)17-10-11-4-6-12(16)7-5-11/h4-7,13H,3,8-10,16H2,1-2H3,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 325.43 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-aminophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 121231455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).