(4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C21H31N5O9S — CID 10029920

About (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10029920) has the molecular formula C21H31N5O9S and a molecular weight of 529.57 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10029920
• Molecular Formula: C21H31N5O9S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.18
• IUPAC Name: (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCC(=O)NCCc1cc(O)c(O)c(SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O)c1
• InChI: InChI=1S/C21H31N5O9S/c22-5-3-16(28)24-6-4-11-7-14(27)19(33)15(8-11)36-10-13(21(35)25-9-18(31)32)26-20(34)12(23)1-2-17(29)30/h7-8,12-13,27,33H,1-6,9-10,22-23H2,(H,24,28)(H,25,35)(H,26,34)(H,29,30)(H,31,32)/t12-,13-/m0/s1
• InChIKey: HESIZCZSDQNWOR-STQMWFEESA-N
• XLogP: -1.92
• TPSA: 254.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10029920) is (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NCCC(=O)NCCc1cc(O)c(O)c(SC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)O)c1.

What is the InChIKey of (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HESIZCZSDQNWOR-STQMWFEESA-N. The full InChI is InChI=1S/C21H31N5O9S/c22-5-3-16(28)24-6-4-11-7-14(27)19(33)15(8-11)36-10-13(21(35)25-9-18(31)32)26-20(34)12(23)1-2-17(29)30/h7-8,12-13,27,33H,1-6,9-10,22-23H2,(H,24,28)(H,25,35)(H,26,34)(H,29,30)(H,31,32)/t12-,13-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 529.57 g/mol, XLogP of -1.92, 16 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2R)-3-[5-[2-(3-aminopropanoylamino)ethyl]-2,3-dihydroxyphenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10029920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).