(3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride

C15H29ClN4O5S — CID 22796366

About (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride

(3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride (PubChem CID 22796366) has the molecular formula C15H29ClN4O5S and a molecular weight of 412.94 g/mol. Its IUPAC name is (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride
• PubChem CID: 22796366
• Molecular Formula: C15H29ClN4O5S
• Molecular Weight: 412.94 g/mol
• Exact Mass: 412.15
• IUPAC Name: (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(N)=O.Cl
• InChI: InChI=1S/C15H28N4O5S.ClH/c1-8(2)6-10(13(17)22)18-15(24)11(7-12(20)21)19-14(23)9(16)4-5-25-3;/h8-11H,4-7,16H2,1-3H3,(H2,17,22)(H,18,24)(H,19,23)(H,20,21);1H/t9-,10+,11-;/m0./s1
• InChIKey: JWAPSSGBOILMAI-MRDWIYSCSA-N
• XLogP: -0.54
• TPSA: 164.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.94
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride?

The IUPAC name of (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride (CID 22796366) is (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride.

What is the SMILES notation for (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride?

The canonical SMILES for (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(N)=O.Cl.

What is the InChIKey of (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride?

The InChIKey is JWAPSSGBOILMAI-MRDWIYSCSA-N. The full InChI is InChI=1S/C15H28N4O5S.ClH/c1-8(2)6-10(13(17)22)18-15(24)11(7-12(20)21)19-14(23)9(16)4-5-25-3;/h8-11H,4-7,16H2,1-3H3,(H2,17,22)(H,18,24)(H,19,23)(H,20,21);1H/t9-,10+,11-;/m0./s1.

What are the key properties of (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride?

(3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of -0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 22796366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).