(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C18H26N4O6S — CID 145456868

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 145456868) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 145456868
• Molecular Formula: C18H26N4O6S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C18H26N4O6S/c1-29-7-6-12(19)16(25)21-13(9-15(20)24)17(26)22-14(18(27)28)8-10-2-4-11(23)5-3-10/h2-5,12-14,23H,6-9,19H2,1H3,(H2,20,24)(H,21,25)(H,22,26)(H,27,28)/t12-,13-,14-/m0/s1
• InChIKey: HKRYNJSKVLZIFP-IHRRRGAJSA-N
• XLogP: -1.06
• TPSA: 184.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 145456868) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is HKRYNJSKVLZIFP-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-29-7-6-12(19)16(25)21-13(9-15(20)24)17(26)22-14(18(27)28)8-10-2-4-11(23)5-3-10/h2-5,12-14,23H,6-9,19H2,1H3,(H2,20,24)(H,21,25)(H,22,26)(H,27,28)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 426.50 g/mol, XLogP of -1.06, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 145456868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).