(2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid

C27H33N3O11 — CID 59600764

About (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid

(2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 59600764) has the molecular formula C27H33N3O11 and a molecular weight of 575.57 g/mol. Its IUPAC name is (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid
• PubChem CID: 59600764
• Molecular Formula: C27H33N3O11
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.21
• IUPAC Name: (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid
• SMILES: C=CCOC(=O)N[C@H](C(=O)O)[C@H](OC)[C@@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)C2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C27H33N3O11/c1-6-13-38-25(34)28-18(24(32)33)19(37-5)20-21-22(41-27(2,3)40-21)23(39-20)29-12-11-17(31)30(26(29)35)14-15-7-9-16(36-4)10-8-15/h6-12,18-23H,1,13-14H2,2-5H3,(H,28,34)(H,32,33)/t18-,19-,20-,21-,22?,23+/m0/s1
• InChIKey: QVQPUXHHUZAJPJ-PNSNTUBLSA-N
• XLogP: 0.86
• TPSA: 165.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid?

The IUPAC name of (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 59600764) is (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid.

What is the SMILES notation for (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid?

The canonical SMILES for (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)N[C@H](C(=O)O)[C@H](OC)[C@@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)C2OC(C)(C)O[C@H]21.

What is the InChIKey of (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid?

The InChIKey is QVQPUXHHUZAJPJ-PNSNTUBLSA-N. The full InChI is InChI=1S/C27H33N3O11/c1-6-13-38-25(34)28-18(24(32)33)19(37-5)20-21-22(41-27(2,3)40-21)23(39-20)29-12-11-17(31)30(26(29)35)14-15-7-9-16(36-4)10-8-15/h6-12,18-23H,1,13-14H2,2-5H3,(H,28,34)(H,32,33)/t18-,19-,20-,21-,22?,23+/m0/s1.

What are the key properties of (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid?

(2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 575.57 g/mol, XLogP of 0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[(4R,6S,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59600764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).