(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C17H20N5O10S- — CID 171666212

About (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate

(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 171666212) has the molecular formula C17H20N5O10S- and a molecular weight of 486.44 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 171666212
• Molecular Formula: C17H20N5O10S-
• Molecular Weight: 486.44 g/mol
• Exact Mass: 486.09
• IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
• SMILES: Cc1c(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H21N5O10S/c1-8-12(22(31)32)4-9(21(29)30)5-13(8)33-7-11(16(26)19-6-15(24)25)20-14(23)3-2-10(18)17(27)28/h4-5,10-11H,2-3,6-7,18H2,1H3,(H,19,26)(H,20,23)(H,24,25)(H,27,28)/p-1/t10-,11-/m0/s1
• InChIKey: GZCVDUUXUHYGPT-QWRGUYRKSA-M
• XLogP: -3.60
• TPSA: 252.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 171666212) is (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is Cc1c(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is GZCVDUUXUHYGPT-QWRGUYRKSA-M. The full InChI is InChI=1S/C17H21N5O10S/c1-8-12(22(31)32)4-9(21(29)30)5-13(8)33-7-11(16(26)19-6-15(24)25)20-14(23)3-2-10(18)17(27)28/h4-5,10-11H,2-3,6-7,18H2,1H3,(H,19,26)(H,20,23)(H,24,25)(H,27,28)/p-1/t10-,11-/m0/s1.

What are the key properties of (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate?

(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 486.44 g/mol, XLogP of -3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(2-methyl-3,5-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 171666212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).