(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C20H25N5O6S2 — CID 134820203

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134820203) has the molecular formula C20H25N5O6S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 134820203
• Molecular Formula: C20H25N5O6S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.12
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCc1c[nH]c2ccccc12)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H25N5O6S2/c21-13(19(30)31)5-6-16(26)25-15(18(29)23-9-17(27)28)10-33-20(32)24-8-11-7-22-14-4-2-1-3-12(11)14/h1-4,7,13,15,22H,5-6,8-10,21H2,(H,23,29)(H,24,32)(H,25,26)(H,27,28)(H,30,31)/t13-,15-/m0/s1
• InChIKey: WJEGHYZNKDEWFC-ZFWWWQNUSA-N
• XLogP: 0.15
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 134820203) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCc1c[nH]c2ccccc12)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WJEGHYZNKDEWFC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H25N5O6S2/c21-13(19(30)31)5-6-16(26)25-15(18(29)23-9-17(27)28)10-33-20(32)24-8-11-7-22-14-4-2-1-3-12(11)14/h1-4,7,13,15,22H,5-6,8-10,21H2,(H,23,29)(H,24,32)(H,25,26)(H,27,28)(H,30,31)/t13-,15-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 495.58 g/mol, XLogP of 0.15, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1H-indol-3-ylmethylcarbamothioylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134820203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).