(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

C19H27N3O7 — CID 145456091

About (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 145456091) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 145456091
• Molecular Formula: C19H27N3O7
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.18
• IUPAC Name: (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C19H27N3O7/c1-3-10(2)16(20)18(27)21-13(9-15(24)25)17(26)22-14(19(28)29)8-11-4-6-12(23)7-5-11/h4-7,10,13-14,16,23H,3,8-9,20H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)(H,28,29)/t10-,13-,14-,16-/m0/s1
• InChIKey: AQTWDZDISVGCAC-CFMVVWHZSA-N
• XLogP: -0.16
• TPSA: 179.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid (CID 145456091) is (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is AQTWDZDISVGCAC-CFMVVWHZSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-3-10(2)16(20)18(27)21-13(9-15(24)25)17(26)22-14(19(28)29)8-11-4-6-12(23)7-5-11/h4-7,10,13-14,16,23H,3,8-9,20H2,1-2H3,(H,21,27)(H,22,26)(H,24,25)(H,28,29)/t10-,13-,14-,16-/m0/s1.

What are the key properties of (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 409.44 g/mol, XLogP of -0.16, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145456091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).