(2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid

C24H27N5O6S — CID 15859413

About (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 15859413) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 15859413
• Molecular Formula: C24H27N5O6S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.17
• IUPAC Name: (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](CNC(=O)c1ccc(C2CC2C(=O)NC2=NCCCN2)s1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1
• InChIKey: MYCFQVAZWSVTBS-JCYILVPMSA-N
• XLogP: 1.43
• TPSA: 158.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid (CID 15859413) is (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNC(=O)c1ccc(C2CC2C(=O)NC2=NCCCN2)s1)C(=O)O)OCc1ccccc1.

What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is MYCFQVAZWSVTBS-JCYILVPMSA-N. The full InChI is InChI=1S/C24H27N5O6S/c30-20(29-23-25-9-4-10-26-23)16-11-15(16)18-7-8-19(36-18)21(31)27-12-17(22(32)33)28-24(34)35-13-14-5-2-1-3-6-14/h1-3,5-8,15-17H,4,9-13H2,(H,27,31)(H,28,34)(H,32,33)(H2,25,26,29,30)/t15?,16?,17-/m0/s1.

What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid?

(2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 513.58 g/mol, XLogP of 1.43, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[[5-[2-(1,4,5,6-tetrahydropyrimidin-2-ylcarbamoyl)cyclopropyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15859413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).