(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid

C20H29N3O5 — CID 18609754

IUPAC(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1
InChIInChI=1S/C20H29N3O5/c1-19(2)12-6-7-20(3,10-12)18(19)22-14(24)11-23(15-5-4-8-28-15)17(27)13(21)9-16(25)26/h4-5,8,12-13,18H,6-7,9-11,21H2,1-3H3,(H,22,24)(H,25,26)/t12?,13-,18?,20?/m0/s1
InChIKeyXGDQICPDFDZMGB-FUTSTIGOSA-N
MW391.47 g/mol
LogP1.75
Rot. Bonds7

About (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid (PubChem CID 18609754) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid
PubChem CID18609754
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1
InChIInChI=1S/C20H29N3O5/c1-19(2)12-6-7-20(3,10-12)18(19)22-14(24)11-23(15-5-4-8-28-15)17(27)13(21)9-16(25)26/h4-5,8,12-13,18H,6-7,9-11,21H2,1-3H3,(H,22,24)(H,25,26)/t12?,13-,18?,20?/m0/s1
InChIKeyXGDQICPDFDZMGB-FUTSTIGOSA-N
XLogP1.75
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid (CID 18609754) is (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid is CC12CCC(C1)C(C)(C)C2NC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1.
What is the InChIKey of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is XGDQICPDFDZMGB-FUTSTIGOSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-19(2)12-6-7-20(3,10-12)18(19)22-14(24)11-23(15-5-4-8-28-15)17(27)13(21)9-16(25)26/h4-5,8,12-13,18H,6-7,9-11,21H2,1-3H3,(H,22,24)(H,25,26)/t12?,13-,18?,20?/m0/s1.
What are the key properties of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 391.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18609754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).