(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

C16H21N3O7 — CID 145453703

About (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid (PubChem CID 145453703) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
• PubChem CID: 145453703
• Molecular Formula: C16H21N3O7
• Molecular Weight: 367.36 g/mol
• Exact Mass: 367.14
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H21N3O7/c1-8(17)14(23)18-11(6-9-2-4-10(20)5-3-9)15(24)19-12(16(25)26)7-13(21)22/h2-5,8,11-12,20H,6-7,17H2,1H3,(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,11-,12-/m0/s1
• InChIKey: YCTIYBUTCKNOTI-UWJYBYFXSA-N
• XLogP: -1.19
• TPSA: 179.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.36
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid (CID 145453703) is (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid is C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

The InChIKey is YCTIYBUTCKNOTI-UWJYBYFXSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-8(17)14(23)18-11(6-9-2-4-10(20)5-3-9)15(24)19-12(16(25)26)7-13(21)22/h2-5,8,11-12,20H,6-7,17H2,1H3,(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid has a molecular weight of 367.36 g/mol, XLogP of -1.19, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 145453703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).