(2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H24N4O7S — CID 175355403

About (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175355403) has the molecular formula C18H24N4O7S and a molecular weight of 440.48 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175355403
• Molecular Formula: C18H24N4O7S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.14
• IUPAC Name: (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H24N4O7S/c19-12(18(28)29)6-7-14(23)22-13(17(27)20-8-16(25)26)9-30-10-15(24)21-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,27)(H,21,24)(H,22,23)(H,25,26)(H,28,29)/t12-,13-/m0/s1
• InChIKey: ZJRGBFAJDARKSF-STQMWFEESA-N
• XLogP: -0.76
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175355403) is (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccccc1)C(=O)NCC(=O)O)C(=O)O.

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

The InChIKey is ZJRGBFAJDARKSF-STQMWFEESA-N. The full InChI is InChI=1S/C18H24N4O7S/c19-12(18(28)29)6-7-14(23)22-13(17(27)20-8-16(25)26)9-30-10-15(24)21-11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,27)(H,21,24)(H,22,23)(H,25,26)(H,28,29)/t12-,13-/m0/s1.

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

(2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 440.48 g/mol, XLogP of -0.76, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-3-(2-anilino-2-oxoethyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175355403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).