(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C16H27N3O7S — CID 102229789

About (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 102229789) has the molecular formula C16H27N3O7S and a molecular weight of 405.47 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 102229789
• Molecular Formula: C16H27N3O7S
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.16
• IUPAC Name: (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)CC(C)(C)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C16H27N3O7S/c1-9(20)6-16(2,3)27-8-11(14(24)18-7-13(22)23)19-12(21)5-4-10(17)15(25)26/h10-11H,4-8,17H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/t10-,11+/m0/s1
• InChIKey: MFHCYGBCTOROEX-WDEREUQCSA-N
• XLogP: -0.64
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 102229789) is (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)CC(C)(C)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MFHCYGBCTOROEX-WDEREUQCSA-N. The full InChI is InChI=1S/C16H27N3O7S/c1-9(20)6-16(2,3)27-8-11(14(24)18-7-13(22)23)19-12(21)5-4-10(17)15(25)26/h10-11H,4-8,17H2,1-3H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/t10-,11+/m0/s1.

What are the key properties of (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 405.47 g/mol, XLogP of -0.64, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(2-methyl-4-oxopentan-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102229789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).