2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C21H32N6O14S — CID 90824849

About 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 90824849) has the molecular formula C21H32N6O14S and a molecular weight of 624.58 g/mol. Its IUPAC name is 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 90824849
• Molecular Formula: C21H32N6O14S
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: NC(CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C21H32N6O14S/c22-8(16(33)24-11(5-15(31)32)17(34)25-12(7-42)20(39)40)6-23-13(28)3-1-9(18(35)36)26-21(41)27-10(19(37)38)2-4-14(29)30/h8-12,42H,1-7,22H2,(H,23,28)(H,24,33)(H,25,34)(H,29,30)(H,31,32)(H,35,36)(H,37,38)(H,39,40)(H2,26,27,41)
• InChIKey: JGIYKUIELHOUKG-UHFFFAOYSA-N
• XLogP: -4.26
• TPSA: 340.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 90824849) is 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is NC(CNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is JGIYKUIELHOUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O14S/c22-8(16(33)24-11(5-15(31)32)17(34)25-12(7-42)20(39)40)6-23-13(28)3-1-9(18(35)36)26-21(41)27-10(19(37)38)2-4-14(29)30/h8-12,42H,1-7,22H2,(H,23,28)(H,24,33)(H,25,34)(H,29,30)(H,31,32)(H,35,36)(H,37,38)(H,39,40)(H2,26,27,41).

What are the key properties of 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 624.58 g/mol, XLogP of -4.26, 20 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 90824849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).