(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

C17H26N2O7 — CID 71720344

IUPAC(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1[C@@H]2CCC(C2)C1(C)C
InChIInChI=1S/C17H26N2O7/c1-17(2)9-5-4-8(6-9)13(17)26-16(24)12(15(23)25-3)19-14(22)10(18)7-11(20)21/h8-10,12-13H,4-7,18H2,1-3H3,(H,19,22)(H,20,21)/t8-,9?,10+,12?,13-/m1/s1
InChIKeyQQUWYVXGWYNMJT-HUWCMQQHSA-N
MW370.40 g/mol
LogP-0.19
Rot. Bonds7

About (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 71720344) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID71720344
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1[C@@H]2CCC(C2)C1(C)C
InChIInChI=1S/C17H26N2O7/c1-17(2)9-5-4-8(6-9)13(17)26-16(24)12(15(23)25-3)19-14(22)10(18)7-11(20)21/h8-10,12-13H,4-7,18H2,1-3H3,(H,19,22)(H,20,21)/t8-,9?,10+,12?,13-/m1/s1
InChIKeyQQUWYVXGWYNMJT-HUWCMQQHSA-N
XLogP-0.19
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid (CID 71720344) is (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1[C@@H]2CCC(C2)C1(C)C.
What is the InChIKey of (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QQUWYVXGWYNMJT-HUWCMQQHSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-17(2)9-5-4-8(6-9)13(17)26-16(24)12(15(23)25-3)19-14(22)10(18)7-11(20)21/h8-10,12-13H,4-7,18H2,1-3H3,(H,19,22)(H,20,21)/t8-,9?,10+,12?,13-/m1/s1.
What are the key properties of (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 370.40 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[1-[[(1R,2R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-3-methoxy-1,3-dioxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71720344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).