(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid

C17H25N3O3S2 — CID 137398861

IUPAC(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid
SMILESCCN(CC)C(=S)SCc1ccc(NC(=O)CC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C17H25N3O3S2/c1-3-20(4-2)17(24)25-11-12-5-7-13(8-6-12)19-15(21)10-9-14(18)16(22)23/h5-8,14H,3-4,9-11,18H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyFYTNEQSXHWJQRJ-AWEZNQCLSA-N
MW383.54 g/mol
LogP2.68
Rot. Bonds9

About (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid

(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid (PubChem CID 137398861) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid
PubChem CID137398861
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid
SMILESCCN(CC)C(=S)SCc1ccc(NC(=O)CC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C17H25N3O3S2/c1-3-20(4-2)17(24)25-11-12-5-7-13(8-6-12)19-15(21)10-9-14(18)16(22)23/h5-8,14H,3-4,9-11,18H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyFYTNEQSXHWJQRJ-AWEZNQCLSA-N
XLogP2.68
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid (CID 137398861) is (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid is CCN(CC)C(=S)SCc1ccc(NC(=O)CC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid?
The InChIKey is FYTNEQSXHWJQRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-3-20(4-2)17(24)25-11-12-5-7-13(8-6-12)19-15(21)10-9-14(18)16(22)23/h5-8,14H,3-4,9-11,18H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid has a molecular weight of 383.54 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 137398861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).