(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C16H29N5O7S — CID 146262804

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 146262804) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 146262804
• Molecular Formula: C16H29N5O7S
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.18
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCC[C@H](N)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H29N5O7S/c17-6-2-1-3-10(19)16(28)29-8-11(14(25)20-7-13(23)24)21-12(22)5-4-9(18)15(26)27/h9-11H,1-8,17-19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t9-,10-,11-/m0/s1
• InChIKey: FLYOQGUEKQPCBV-DCAQKATOSA-N
• XLogP: -2.42
• TPSA: 227.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 146262804) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NCCCC[C@H](N)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FLYOQGUEKQPCBV-DCAQKATOSA-N. The full InChI is InChI=1S/C16H29N5O7S/c17-6-2-1-3-10(19)16(28)29-8-11(14(25)20-7-13(23)24)21-12(22)5-4-9(18)15(26)27/h9-11H,1-8,17-19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 435.50 g/mol, XLogP of -2.42, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2S)-2,6-diaminohexanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146262804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).