(2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

C22H32N2O8S — CID 10254762

About (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10254762) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 10254762
• Molecular Formula: C22H32N2O8S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.19
• IUPAC Name: (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: COC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC[C@@H](NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H32N2O8S/c1-21(2,3)32-20(29)24-16(18(27)30-6)22(4,5)33-13-15(17(25)26)23-19(28)31-12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,23,28)(H,24,29)(H,25,26)/t15-,16+/m1/s1
• InChIKey: BIECNXMSBSGOMM-CVEARBPZSA-N
• XLogP: 2.94
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10254762) is (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is COC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)SC[C@@H](NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is BIECNXMSBSGOMM-CVEARBPZSA-N. The full InChI is InChI=1S/C22H32N2O8S/c1-21(2,3)32-20(29)24-16(18(27)30-6)22(4,5)33-13-15(17(25)26)23-19(28)31-12-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,23,28)(H,24,29)(H,25,26)/t15-,16+/m1/s1.

What are the key properties of (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid?

(2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 484.57 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(3S)-4-methoxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10254762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).