(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid

C27H42FN3O8 — CID 155997145

IUPAC(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid
SMILESCC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@@H](N)CC(=O)O)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H42FN3O8/c1-18(2)9-14-39-23-16-31(26(36)19-7-3-4-8-20(19)28)12-11-30(27(37)21(29)15-24(33)34)10-5-6-13-38-17-22(32)25(23)35/h3-4,7-8,18,21-23,25,32,35H,5-6,9-17,29H2,1-2H3,(H,33,34)/t21-,22+,23+,25+/m0/s1
InChIKeyALULUPGGEOGXJT-XJTUCQONSA-N
MW555.64 g/mol
LogP0.86
Rot. Bonds8

About (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid (PubChem CID 155997145) has the molecular formula C27H42FN3O8 and a molecular weight of 555.64 g/mol. Its IUPAC name is (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid
PubChem CID155997145
Molecular FormulaC27H42FN3O8
Molecular Weight555.64 g/mol
Exact Mass555.30
IUPAC Name(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid
SMILESCC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@@H](N)CC(=O)O)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H42FN3O8/c1-18(2)9-14-39-23-16-31(26(36)19-7-3-4-8-20(19)28)12-11-30(27(37)21(29)15-24(33)34)10-5-6-13-38-17-22(32)25(23)35/h3-4,7-8,18,21-23,25,32,35H,5-6,9-17,29H2,1-2H3,(H,33,34)/t21-,22+,23+,25+/m0/s1
InChIKeyALULUPGGEOGXJT-XJTUCQONSA-N
XLogP0.86
TPSA162.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid (CID 155997145) is (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid is CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@@H](N)CC(=O)O)CCCCOC[C@@H](O)[C@H]1O.
What is the InChIKey of (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid?
The InChIKey is ALULUPGGEOGXJT-XJTUCQONSA-N. The full InChI is InChI=1S/C27H42FN3O8/c1-18(2)9-14-39-23-16-31(26(36)19-7-3-4-8-20(19)28)12-11-30(27(37)21(29)15-24(33)34)10-5-6-13-38-17-22(32)25(23)35/h3-4,7-8,18,21-23,25,32,35H,5-6,9-17,29H2,1-2H3,(H,33,34)/t21-,22+,23+,25+/m0/s1.
What are the key properties of (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid has a molecular weight of 555.64 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155997145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).