(2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid

C26H38ClN3O7 — CID 139366673

About (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid

(2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 139366673) has the molecular formula C26H38ClN3O7 and a molecular weight of 540.06 g/mol. Its IUPAC name is (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid
• PubChem CID: 139366673
• Molecular Formula: C26H38ClN3O7
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.24
• IUPAC Name: (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid
• SMILES: C=CC(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)NCC(C)(CO)C(=O)CN[C@@H](CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H38ClN3O7/c1-7-22(33)30-18(11-16-8-9-20(37-6)17(27)10-16)23(34)29-14-26(5,15-31)21(32)13-28-19(24(35)36)12-25(2,3)4/h7-10,18-19,28,31H,1,11-15H2,2-6H3,(H,29,34)(H,30,33)(H,35,36)/t18?,19-,26?/m0/s1
• InChIKey: MVSHYYGRMSREPZ-XWJIAHPJSA-N
• XLogP: 1.72
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid?

The IUPAC name of (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid (CID 139366673) is (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid?

The canonical SMILES for (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid is C=CC(=O)NC(Cc1ccc(OC)c(Cl)c1)C(=O)NCC(C)(CO)C(=O)CN[C@@H](CC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid?

The InChIKey is MVSHYYGRMSREPZ-XWJIAHPJSA-N. The full InChI is InChI=1S/C26H38ClN3O7/c1-7-22(33)30-18(11-16-8-9-20(37-6)17(27)10-16)23(34)29-14-26(5,15-31)21(32)13-28-19(24(35)36)12-25(2,3)4/h7-10,18-19,28,31H,1,11-15H2,2-6H3,(H,29,34)(H,30,33)(H,35,36)/t18?,19-,26?/m0/s1.

What are the key properties of (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid?

(2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 540.06 g/mol, XLogP of 1.72, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 139366673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).