(2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

C15H24N4O9S — CID 54149092

About (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 54149092) has the molecular formula C15H24N4O9S and a molecular weight of 436.44 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 54149092
• Molecular Formula: C15H24N4O9S
• Molecular Weight: 436.44 g/mol
• Exact Mass: 436.13
• IUPAC Name: (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H24N4O9S/c16-7(14(25)26)1-3-10(20)18-8(15(27)28)2-4-11(21)19-9(6-29)13(24)17-5-12(22)23/h7-9,29H,1-6,16H2,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)/t7-,8?,9?/m0/s1
• InChIKey: OGLXGJROORSDLD-UEJVZZJDSA-N
• XLogP: -2.86
• TPSA: 225.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.44
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 54149092) is (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is OGLXGJROORSDLD-UEJVZZJDSA-N. The full InChI is InChI=1S/C15H24N4O9S/c16-7(14(25)26)1-3-10(20)18-8(15(27)28)2-4-11(21)19-9(6-29)13(24)17-5-12(22)23/h7-9,29H,1-6,16H2,(H,17,24)(H,18,20)(H,19,21)(H,22,23)(H,25,26)(H,27,28)/t7-,8?,9?/m0/s1.

What are the key properties of (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 436.44 g/mol, XLogP of -2.86, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54149092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).