ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate

C19H27FN2O5 — CID 69432085

IUPACditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)c1ccc(F)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O5/c1-18(2,3)26-15(23)10-14(17(25)27-19(4,5)6)22-16(24)12-8-7-11(20)9-13(12)21/h7-9,14H,10,21H2,1-6H3,(H,22,24)/t14-/m0/s1
InChIKeyZAHGQZDMDOUKBC-AWEZNQCLSA-N
MW382.43 g/mol
LogP2.58
Rot. Bonds5

About ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate

ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate (PubChem CID 69432085) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate
PubChem CID69432085
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Nameditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)c1ccc(F)cc1N)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN2O5/c1-18(2,3)26-15(23)10-14(17(25)27-19(4,5)6)22-16(24)12-8-7-11(20)9-13(12)21/h7-9,14H,10,21H2,1-6H3,(H,22,24)/t14-/m0/s1
InChIKeyZAHGQZDMDOUKBC-AWEZNQCLSA-N
XLogP2.58
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate (CID 69432085) is ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate is CC(C)(C)OC(=O)C[C@H](NC(=O)c1ccc(F)cc1N)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate?
The InChIKey is ZAHGQZDMDOUKBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-18(2,3)26-15(23)10-14(17(25)27-19(4,5)6)22-16(24)12-8-7-11(20)9-13(12)21/h7-9,14H,10,21H2,1-6H3,(H,22,24)/t14-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate?
ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate has a molecular weight of 382.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(2-amino-4-fluorobenzoyl)amino]butanedioate is sourced from PubChem (CID 69432085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).