tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate

C24H31ClFN3O5 — CID 141469213

IUPACtert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate
SMILESCCOc1cc(N)c(Cl)cc1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](C)N(O)Cc1ccc(F)cc1
InChIInChI=1S/C24H31ClFN3O5/c1-6-33-20-12-19(27)18(25)11-17(20)22(30)28-21(23(31)34-24(3,4)5)14(2)29(32)13-15-7-9-16(26)10-8-15/h7-12,14,21,32H,6,13,27H2,1-5H3,(H,28,30)/t14-,21-/m0/s1
InChIKeyPIGQFNDCMLQRID-QKKBWIMNSA-N
MW495.98 g/mol
LogP4.18
Rot. Bonds9

About tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate

tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate (PubChem CID 141469213) has the molecular formula C24H31ClFN3O5 and a molecular weight of 495.98 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate
PubChem CID141469213
Molecular FormulaC24H31ClFN3O5
Molecular Weight495.98 g/mol
Exact Mass495.19
IUPAC Nametert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate
SMILESCCOc1cc(N)c(Cl)cc1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](C)N(O)Cc1ccc(F)cc1
InChIInChI=1S/C24H31ClFN3O5/c1-6-33-20-12-19(27)18(25)11-17(20)22(30)28-21(23(31)34-24(3,4)5)14(2)29(32)13-15-7-9-16(26)10-8-15/h7-12,14,21,32H,6,13,27H2,1-5H3,(H,28,30)/t14-,21-/m0/s1
InChIKeyPIGQFNDCMLQRID-QKKBWIMNSA-N
XLogP4.18
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate?
The IUPAC name of tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate (CID 141469213) is tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate is CCOc1cc(N)c(Cl)cc1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H](C)N(O)Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate?
The InChIKey is PIGQFNDCMLQRID-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H31ClFN3O5/c1-6-33-20-12-19(27)18(25)11-17(20)22(30)28-21(23(31)34-24(3,4)5)14(2)29(32)13-15-7-9-16(26)10-8-15/h7-12,14,21,32H,6,13,27H2,1-5H3,(H,28,30)/t14-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate?
tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate has a molecular weight of 495.98 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-3-[(4-fluorophenyl)methyl-hydroxyamino]butanoate is sourced from PubChem (CID 141469213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).