2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide

C29H47N3O6 — CID 91456609

IUPAC2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
SMILESC=C(C)C(=O)OCCNC(=O)CN(CC(=O)O)Cc1ccc(C(C)CC)cc1.CCC(C)C(=O)NC(C)C
InChIInChI=1S/C21H30N2O5.C8H17NO/c1-5-16(4)18-8-6-17(7-9-18)12-23(14-20(25)26)13-19(24)22-10-11-28-21(27)15(2)3;1-5-7(4)8(10)9-6(2)3/h6-9,16H,2,5,10-14H2,1,3-4H3,(H,22,24)(H,25,26);6-7H,5H2,1-4H3,(H,9,10)
InChIKeyUDDFJCVGCQZPTB-UHFFFAOYSA-N
MW533.71 g/mol
LogP3.88
Rot. Bonds15

About 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide

2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide (PubChem CID 91456609) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
PubChem CID91456609
Molecular FormulaC29H47N3O6
Molecular Weight533.71 g/mol
Exact Mass533.35
IUPAC Name2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
SMILESC=C(C)C(=O)OCCNC(=O)CN(CC(=O)O)Cc1ccc(C(C)CC)cc1.CCC(C)C(=O)NC(C)C
InChIInChI=1S/C21H30N2O5.C8H17NO/c1-5-16(4)18-8-6-17(7-9-18)12-23(14-20(25)26)13-19(24)22-10-11-28-21(27)15(2)3;1-5-7(4)8(10)9-6(2)3/h6-9,16H,2,5,10-14H2,1,3-4H3,(H,22,24)(H,25,26);6-7H,5H2,1-4H3,(H,9,10)
InChIKeyUDDFJCVGCQZPTB-UHFFFAOYSA-N
XLogP3.88
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide (CID 91456609) is 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide is C=C(C)C(=O)OCCNC(=O)CN(CC(=O)O)Cc1ccc(C(C)CC)cc1.CCC(C)C(=O)NC(C)C.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide?
The InChIKey is UDDFJCVGCQZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5.C8H17NO/c1-5-16(4)18-8-6-17(7-9-18)12-23(14-20(25)26)13-19(24)22-10-11-28-21(27)15(2)3;1-5-7(4)8(10)9-6(2)3/h6-9,16H,2,5,10-14H2,1,3-4H3,(H,22,24)(H,25,26);6-7H,5H2,1-4H3,(H,9,10).
What are the key properties of 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide?
2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide has a molecular weight of 533.71 g/mol, XLogP of 3.88, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 91456609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).