(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

C17H31N5O7S — CID 175735332

About (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 175735332) has the molecular formula C17H31N5O7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 175735332
• Molecular Formula: C17H31N5O7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.19
• IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C17H31N5O7S/c1-8(20-15(26)10(18)4-5-12(19)24)14(25)21-11(6-7-30-3)16(27)22-13(9(2)23)17(28)29/h8-11,13,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,26)(H,21,25)(H,22,27)(H,28,29)/t8-,9+,10-,11-,13-/m0/s1
• InChIKey: PUMLAFOOSODFPD-FBUUZDRASA-N
• XLogP: -2.73
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 175735332) is (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is PUMLAFOOSODFPD-FBUUZDRASA-N. The full InChI is InChI=1S/C17H31N5O7S/c1-8(20-15(26)10(18)4-5-12(19)24)14(25)21-11(6-7-30-3)16(27)22-13(9(2)23)17(28)29/h8-11,13,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,26)(H,21,25)(H,22,27)(H,28,29)/t8-,9+,10-,11-,13-/m0/s1.

What are the key properties of (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 449.53 g/mol, XLogP of -2.73, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175735332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).