(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H25N5O9S2 — CID 101139855

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101139855) has the molecular formula C19H25N5O9S2 and a molecular weight of 531.57 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101139855
• Molecular Formula: C19H25N5O9S2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.11
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CN(C)C(=O)c1cc(SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C19H25N5O9S2/c1-23(2)18(29)11-7-10(3-5-14(11)24(32)33)35-34-9-13(17(28)21-8-16(26)27)22-15(25)6-4-12(20)19(30)31/h3,5,7,12-13H,4,6,8-9,20H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)(H,30,31)/t12-,13-/m0/s1
• InChIKey: IAAVBVZNRRATBL-STQMWFEESA-N
• XLogP: -0.09
• TPSA: 222.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 101139855) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CN(C)C(=O)c1cc(SSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)ccc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IAAVBVZNRRATBL-STQMWFEESA-N. The full InChI is InChI=1S/C19H25N5O9S2/c1-23(2)18(29)11-7-10(3-5-14(11)24(32)33)35-34-9-13(17(28)21-8-16(26)27)22-15(25)6-4-12(20)19(30)31/h3,5,7,12-13H,4,6,8-9,20H2,1-2H3,(H,21,28)(H,22,25)(H,26,27)(H,30,31)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 531.57 g/mol, XLogP of -0.09, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[3-(dimethylcarbamoyl)-4-nitrophenyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101139855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).