2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C28H34N4O7S — CID 15932701

About 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 15932701) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 15932701
• Molecular Formula: C28H34N4O7S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.21
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C28H34N4O7S/c1-17(2)26(28(37)29-16-25(34)35)30-27(36)22(15-18-11-13-19(33)14-12-18)31-40(38,39)24-10-6-7-20-21(24)8-5-9-23(20)32(3)4/h5-14,17,22,26,31,33H,15-16H2,1-4H3,(H,29,37)(H,30,36)(H,34,35)/t22-,26-/m0/s1
• InChIKey: VVDJIPURODAIDY-NVQXNPDNSA-N
• XLogP: 1.84
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 15932701) is 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The InChIKey is VVDJIPURODAIDY-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-17(2)26(28(37)29-16-25(34)35)30-27(36)22(15-18-11-13-19(33)14-12-18)31-40(38,39)24-10-6-7-20-21(24)8-5-9-23(20)32(3)4/h5-14,17,22,26,31,33H,15-16H2,1-4H3,(H,29,37)(H,30,36)(H,34,35)/t22-,26-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 570.67 g/mol, XLogP of 1.84, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 15932701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).