[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C21H26N2O6 — CID 7568584

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)NCc2ccco2)C(C)C)cc1
InChIInChI=1S/C21H26N2O6/c1-13(2)18(23-20(25)15-7-9-16(27-4)10-8-15)21(26)29-14(3)19(24)22-12-17-6-5-11-28-17/h5-11,13-14,18H,12H2,1-4H3,(H,22,24)(H,23,25)/t14-,18-/m0/s1
InChIKeyXQEHCGFUGGEIEK-KSSFIOAISA-N
MW402.45 g/mol
LogP2.29
Rot. Bonds9

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568584) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568584
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)NCc2ccco2)C(C)C)cc1
InChIInChI=1S/C21H26N2O6/c1-13(2)18(23-20(25)15-7-9-16(27-4)10-8-15)21(26)29-14(3)19(24)22-12-17-6-5-11-28-17/h5-11,13-14,18H,12H2,1-4H3,(H,22,24)(H,23,25)/t14-,18-/m0/s1
InChIKeyXQEHCGFUGGEIEK-KSSFIOAISA-N
XLogP2.29
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

N-[(2S)-1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9079883
N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 110351238
N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 42704052
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705386
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 40880339
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848727
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
N-[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3,5-dimethoxybenzamide
CID 110348293
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
4-[4-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]phenoxy]benzamide
CID 56548373
(2S)-N-(furan-2-ylmethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 110348304
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568584) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)NCc2ccco2)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is XQEHCGFUGGEIEK-KSSFIOAISA-N. The full InChI is InChI=1S/C21H26N2O6/c1-13(2)18(23-20(25)15-7-9-16(27-4)10-8-15)21(26)29-14(3)19(24)22-12-17-6-5-11-28-17/h5-11,13-14,18H,12H2,1-4H3,(H,22,24)(H,23,25)/t14-,18-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 402.45 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).