(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid

C18H32N4O7S — CID 51350544

About (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 51350544) has the molecular formula C18H32N4O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
• PubChem CID: 51350544
• Molecular Formula: C18H32N4O7S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.20
• IUPAC Name: (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
• SMILES: CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=S)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C18H32N4O7S/c1-8(2)13(18(28)29)22-17(30)9(3)20-16(27)14(10(4)23)21-15(26)11(19-5)6-7-12(24)25/h8-11,13-14,19,23H,6-7H2,1-5H3,(H,20,27)(H,21,26)(H,22,30)(H,24,25)(H,28,29)/t9-,10+,11-,13-,14-/m0/s1
• InChIKey: VDXQDDDGHXNQIL-WTNWGCMGSA-N
• XLogP: -1.16
• TPSA: 177.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 51350544) is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid is CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=S)N[C@H](C(=O)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

The InChIKey is VDXQDDDGHXNQIL-WTNWGCMGSA-N. The full InChI is InChI=1S/C18H32N4O7S/c1-8(2)13(18(28)29)22-17(30)9(3)20-16(27)14(10(4)23)21-15(26)11(19-5)6-7-12(24)25/h8-11,13-14,19,23H,6-7H2,1-5H3,(H,20,27)(H,21,26)(H,22,30)(H,24,25)(H,28,29)/t9-,10+,11-,13-,14-/m0/s1.

What are the key properties of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 448.54 g/mol, XLogP of -1.16, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 51350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).