(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C20H30N4O11 — CID 102585972

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 102585972) has the molecular formula C20H30N4O11 and a molecular weight of 502.48 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 102585972
• Molecular Formula: C20H30N4O11
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.19
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC[C@@H](C=O)C(=O)O)C(C)C
• InChI: InChI=1S/C20H30N4O11/c1-9(2)16(19(33)21-7-11(8-25)20(34)35)24-17(31)12(4-5-14(27)28)23-18(32)13(6-15(29)30)22-10(3)26/h8-9,11-13,16H,4-7H2,1-3H3,(H,21,33)(H,22,26)(H,23,32)(H,24,31)(H,27,28)(H,29,30)(H,34,35)/t11-,12-,13-,16-/m0/s1
• InChIKey: CETOEGSBNKZFAD-QCQGSNGOSA-N
• XLogP: -2.53
• TPSA: 245.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 102585972) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC[C@@H](C=O)C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CETOEGSBNKZFAD-QCQGSNGOSA-N. The full InChI is InChI=1S/C20H30N4O11/c1-9(2)16(19(33)21-7-11(8-25)20(34)35)24-17(31)12(4-5-14(27)28)23-18(32)13(6-15(29)30)22-10(3)26/h8-9,11-13,16H,4-7H2,1-3H3,(H,21,33)(H,22,26)(H,23,32)(H,24,31)(H,27,28)(H,29,30)(H,34,35)/t11-,12-,13-,16-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 502.48 g/mol, XLogP of -2.53, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-2-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102585972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).